(1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide

C17H14ClFN2O2 — CID 134370925

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
SMILESNC(=O)c1cc(-c2ccc(Cl)cc2F)c2c(n1)[C@H]1CC[C@@H](C2)O1
InChIInChI=1S/C17H14ClFN2O2/c18-8-1-3-10(13(19)5-8)11-7-14(17(20)22)21-16-12(11)6-9-2-4-15(16)23-9/h1,3,5,7,9,15H,2,4,6H2,(H2,20,22)/t9-,15+/m0/s1
InChIKeyORICWUWINNGAML-BJOHPYRUSA-N
MW332.76 g/mol
LogP3.42
Rot. Bonds2

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

(1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide (PubChem CID 134370925) has the molecular formula C17H14ClFN2O2 and a molecular weight of 332.76 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.

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
PubChem CID134370925
Molecular FormulaC17H14ClFN2O2
Molecular Weight332.76 g/mol
Exact Mass332.07
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
SMILESNC(=O)c1cc(-c2ccc(Cl)cc2F)c2c(n1)[C@H]1CC[C@@H](C2)O1
InChIInChI=1S/C17H14ClFN2O2/c18-8-1-3-10(13(19)5-8)11-7-14(17(20)22)21-16-12(11)6-9-2-4-15(16)23-9/h1,3,5,7,9,15H,2,4,6H2,(H2,20,22)/t9-,15+/m0/s1
InChIKeyORICWUWINNGAML-BJOHPYRUSA-N
XLogP3.42
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.76
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 with MolForge

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Related Compounds

4-(1-ethoxyethenyl)-6-(2-fluoro-4-methylphenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 134396449
4-(1-ethoxyethenyl)-6-(4-ethyl-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 142316479
ethyl (1R,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxylate
CID 134370886
(6S,8R)-4-(5-chloro-3-fluoro-2-pyridinyl)-8-ethyl-6-methyl-6,8-dihydro-5H-pyrano[3,4-b]pyridine-2-carboxamide
CID 174021515
4-(4-chloro-2-fluorophenyl)-7-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide
CID 118902472
(2R)-5-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide;(2S)-5-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide
CID 159230599
4-(4-chloro-2-fluorophenyl)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide
CID 118911031
(2R)-5-(2-fluoro-4-methylphenyl)-2-propan-2-yl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide
CID 134396225
2-(difluoromethyl)-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide
CID 142316375
(2R,3S)-5-(2-fluoro-4-methylphenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide
CID 134396409
5-(2-fluoro-4-phosphanylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide
CID 142316392
6-chloro-5-fluoropyridine-2-carboxamide
CID 131442964

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?
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 (CID 134370925) 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.
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?
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 is NC(=O)c1cc(-c2ccc(Cl)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?
The InChIKey is ORICWUWINNGAML-BJOHPYRUSA-N. The full InChI is InChI=1S/C17H14ClFN2O2/c18-8-1-3-10(13(19)5-8)11-7-14(17(20)22)21-16-12(11)6-9-2-4-15(16)23-9/h1,3,5,7,9,15H,2,4,6H2,(H2,20,22)/t9-,15+/m0/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?
(1R,9S)-6-(4-chloro-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide has a molecular weight of 332.76 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 134370925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).