(1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;4-(2,4-difluorophenyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-2-carboxamide;(1R,9S)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide

C159H141Cl2F14N29O20 — CID 161491372

IUPAC(1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;4-(2,4-difluorophenyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-2-carboxamide;(1R,9S)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide
SMILESCn1cc(-c2cc(C(N)=O)nc3c2C[C@@H]2CC[C@H]3O2)cn1.Cn1cc(-c2cc(C(N)=O)nc3c2C[C@H]2CC[C@@H]3O2)cn1.NC(=O)c1cc(-c2ccc(Cl)cc2F)c2c(n1)[C@@H]1CC[C@H](C2)O1.NC(=O)c1cc(-c2ccc(Cl)cc2F)c2c(n1)[C@H]1CC[C@@H](C2)O1.NC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)COCC2.NC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)[C@@H]1CC[C@H](C2)O1.NC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)[C@H]1CC[C@@H](C2)O1.NC(=O)c1cc(-c2cnn(C(F)F)c2)c2c(n1)[C@@H]1CC[C@H](C2)O1.NC(=O)c1cc(-c2cnn(C(F)F)c2)c2c(n1)[C@H]1CC[C@@H](C2)O1.NC(=O)c1cc(-c2ncc(F)cc2F)c2c(n1)[C@H]1CC[C@@H](C2)O1
InChIInChI=1S/2C17H14ClFN2O2.2C17H14F2N2O2.C16H13F2N3O2.2C15H14F2N4O2.C15H12F2N2O2.2C15H16N4O2/c4*18-8-1-3-10(13(19)5-8)11-7-14(17(20)22)21-16-12(11)6-9-2-4-15(16)23-9;17-7-3-11(18)14(20-6-7)10-5-12(16(19)22)21-15-9(10)4-8-1-2-13(15)23-8;2*16-15(17)21-6-7(5-19-21)9-4-11(14(18)22)20-13-10(9)3-8-1-2-12(13)23-8;16-8-1-2-9(12(17)5-8)11-6-13(15(18)20)19-14-7-21-4-3-10(11)14;2*1-19-7-8(6-17-19)10-5-12(15(16)20)18-14-11(10)4-9-2-3-13(14)21-9/h4*1,3,5,7,9,15H,2,4,6H2,(H2,20,22);3,5-6,8,13H,1-2,4H2,(H2,19,22);2*4-6,8,12,15H,1-3H2,(H2,18,22);1-2,5-6H,3-4,7H2,(H2,18,20);2*5-7,9,13H,2-4H2,1H3,(H2,16,20)/t4*9-,15+;8-,13+;2*8-,12+;;2*9-,13+/m1010010.10/s1
InChIKeyWFQNXMFDBZEEDE-KCXIBWCBSA-N
MW3114.94 g/mol
LogP24.28
Rot. Bonds22

About (1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;4-(2,4-difluorophenyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-2-carboxamide;(1R,9S)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide

(1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;4-(2,4-difluorophenyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-2-carboxamide;(1R,9S)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide (PubChem CID 161491372) has the molecular formula C159H141Cl2F14N29O20 and a molecular weight of 3114.94 g/mol. Its IUPAC name is (1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;4-(2,4-difluorophenyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-2-carboxamide;(1R,9S)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

Compound Name(1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;4-(2,4-difluorophenyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-2-carboxamide;(1R,9S)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide
PubChem CID161491372
Molecular FormulaC159H141Cl2F14N29O20
Molecular Weight3114.94 g/mol
Exact Mass3112.01
IUPAC Name(1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;4-(2,4-difluorophenyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-2-carboxamide;(1R,9S)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide
SMILESCn1cc(-c2cc(C(N)=O)nc3c2C[C@@H]2CC[C@H]3O2)cn1.Cn1cc(-c2cc(C(N)=O)nc3c2C[C@H]2CC[C@@H]3O2)cn1.NC(=O)c1cc(-c2ccc(Cl)cc2F)c2c(n1)[C@@H]1CC[C@H](C2)O1.NC(=O)c1cc(-c2ccc(Cl)cc2F)c2c(n1)[C@H]1CC[C@@H](C2)O1.NC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)COCC2.NC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)[C@@H]1CC[C@H](C2)O1.NC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)[C@H]1CC[C@@H](C2)O1.NC(=O)c1cc(-c2cnn(C(F)F)c2)c2c(n1)[C@@H]1CC[C@H](C2)O1.NC(=O)c1cc(-c2cnn(C(F)F)c2)c2c(n1)[C@H]1CC[C@@H](C2)O1.NC(=O)c1cc(-c2ncc(F)cc2F)c2c(n1)[C@H]1CC[C@@H](C2)O1
InChIInChI=1S/2C17H14ClFN2O2.2C17H14F2N2O2.C16H13F2N3O2.2C15H14F2N4O2.C15H12F2N2O2.2C15H16N4O2/c4*18-8-1-3-10(13(19)5-8)11-7-14(17(20)22)21-16-12(11)6-9-2-4-15(16)23-9;17-7-3-11(18)14(20-6-7)10-5-12(16(19)22)21-15-9(10)4-8-1-2-13(15)23-8;2*16-15(17)21-6-7(5-19-21)9-4-11(14(18)22)20-13-10(9)3-8-1-2-12(13)23-8;16-8-1-2-9(12(17)5-8)11-6-13(15(18)20)19-14-7-21-4-3-10(11)14;2*1-19-7-8(6-17-19)10-5-12(15(16)20)18-14-11(10)4-9-2-3-13(14)21-9/h4*1,3,5,7,9,15H,2,4,6H2,(H2,20,22);3,5-6,8,13H,1-2,4H2,(H2,19,22);2*4-6,8,12,15H,1-3H2,(H2,18,22);1-2,5-6H,3-4,7H2,(H2,18,20);2*5-7,9,13H,2-4H2,1H3,(H2,16,20)/t4*9-,15+;8-,13+;2*8-,12+;;2*9-,13+/m1010010.10/s1
InChIKeyWFQNXMFDBZEEDE-KCXIBWCBSA-N
XLogP24.28
TPSA736.27 Ų
H-Bond Donors10
H-Bond Acceptors39
Rotatable Bonds22
Heavy Atoms224
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003114.94
LogP ≤ 524.28
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1039

Analyze (1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;4-(2,4-difluorophenyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-2-carboxamide;(1R,9S)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;4-(2,4-difluorophenyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-2-carboxamide;(1R,9S)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide?
The IUPAC name of (1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;4-(2,4-difluorophenyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-2-carboxamide;(1R,9S)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide (CID 161491372) is (1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;4-(2,4-difluorophenyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-2-carboxamide;(1R,9S)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide.
What is the SMILES notation for (1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;4-(2,4-difluorophenyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-2-carboxamide;(1R,9S)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide?
The canonical SMILES for (1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;4-(2,4-difluorophenyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-2-carboxamide;(1R,9S)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide is Cn1cc(-c2cc(C(N)=O)nc3c2C[C@@H]2CC[C@H]3O2)cn1.Cn1cc(-c2cc(C(N)=O)nc3c2C[C@H]2CC[C@@H]3O2)cn1.NC(=O)c1cc(-c2ccc(Cl)cc2F)c2c(n1)[C@@H]1CC[C@H](C2)O1.NC(=O)c1cc(-c2ccc(Cl)cc2F)c2c(n1)[C@H]1CC[C@@H](C2)O1.NC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)COCC2.NC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)[C@@H]1CC[C@H](C2)O1.NC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)[C@H]1CC[C@@H](C2)O1.NC(=O)c1cc(-c2cnn(C(F)F)c2)c2c(n1)[C@@H]1CC[C@H](C2)O1.NC(=O)c1cc(-c2cnn(C(F)F)c2)c2c(n1)[C@H]1CC[C@@H](C2)O1.NC(=O)c1cc(-c2ncc(F)cc2F)c2c(n1)[C@H]1CC[C@@H](C2)O1.
What is the InChIKey of (1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;4-(2,4-difluorophenyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-2-carboxamide;(1R,9S)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide?
The InChIKey is WFQNXMFDBZEEDE-KCXIBWCBSA-N. The full InChI is InChI=1S/2C17H14ClFN2O2.2C17H14F2N2O2.C16H13F2N3O2.2C15H14F2N4O2.C15H12F2N2O2.2C15H16N4O2/c4*18-8-1-3-10(13(19)5-8)11-7-14(17(20)22)21-16-12(11)6-9-2-4-15(16)23-9;17-7-3-11(18)14(20-6-7)10-5-12(16(19)22)21-15-9(10)4-8-1-2-13(15)23-8;2*16-15(17)21-6-7(5-19-21)9-4-11(14(18)22)20-13-10(9)3-8-1-2-12(13)23-8;16-8-1-2-9(12(17)5-8)11-6-13(15(18)20)19-14-7-21-4-3-10(11)14;2*1-19-7-8(6-17-19)10-5-12(15(16)20)18-14-11(10)4-9-2-3-13(14)21-9/h4*1,3,5,7,9,15H,2,4,6H2,(H2,20,22);3,5-6,8,13H,1-2,4H2,(H2,19,22);2*4-6,8,12,15H,1-3H2,(H2,18,22);1-2,5-6H,3-4,7H2,(H2,18,20);2*5-7,9,13H,2-4H2,1H3,(H2,16,20)/t4*9-,15+;8-,13+;2*8-,12+;;2*9-,13+/m1010010.10/s1.
What are the key properties of (1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;4-(2,4-difluorophenyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-2-carboxamide;(1R,9S)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide?
(1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;4-(2,4-difluorophenyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-2-carboxamide;(1R,9S)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide has a molecular weight of 3114.94 g/mol, XLogP of 24.28, 22 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;4-(2,4-difluorophenyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-2-carboxamide;(1R,9S)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide;(1S,9R)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide is sourced from PubChem (CID 161491372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).