(3S,7R)-N-[1-(2,4-difluorophenyl)cyclopropyl]-11-methoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

C23H23F2N3O5 — CID 90311813

IUPAC(3S,7R)-N-[1-(2,4-difluorophenyl)cyclopropyl]-11-methoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESCOc1c2n(cc(C(=O)NC3(c4ccc(F)cc4F)CC3)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O
InChIInChI=1S/C23H23F2N3O5/c1-12-5-8-33-17-11-27-10-14(19(29)20(32-2)18(27)22(31)28(12)17)21(30)26-23(6-7-23)15-4-3-13(24)9-16(15)25/h3-4,9-10,12,17H,5-8,11H2,1-2H3,(H,26,30)/t12-,17+/m1/s1
InChIKeyIGALGTMFJBTCGH-PXAZEXFGSA-N
MW459.45 g/mol
LogP2.14
Rot. Bonds4

About (3S,7R)-N-[1-(2,4-difluorophenyl)cyclopropyl]-11-methoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

(3S,7R)-N-[1-(2,4-difluorophenyl)cyclopropyl]-11-methoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (PubChem CID 90311813) has the molecular formula C23H23F2N3O5 and a molecular weight of 459.45 g/mol. Its IUPAC name is (3S,7R)-N-[1-(2,4-difluorophenyl)cyclopropyl]-11-methoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.

Molecular Properties

Compound Name(3S,7R)-N-[1-(2,4-difluorophenyl)cyclopropyl]-11-methoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
PubChem CID90311813
Molecular FormulaC23H23F2N3O5
Molecular Weight459.45 g/mol
Exact Mass459.16
IUPAC Name(3S,7R)-N-[1-(2,4-difluorophenyl)cyclopropyl]-11-methoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESCOc1c2n(cc(C(=O)NC3(c4ccc(F)cc4F)CC3)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O
InChIInChI=1S/C23H23F2N3O5/c1-12-5-8-33-17-11-27-10-14(19(29)20(32-2)18(27)22(31)28(12)17)21(30)26-23(6-7-23)15-4-3-13(24)9-16(15)25/h3-4,9-10,12,17H,5-8,11H2,1-2H3,(H,26,30)/t12-,17+/m1/s1
InChIKeyIGALGTMFJBTCGH-PXAZEXFGSA-N
XLogP2.14
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,7R)-N-[1-(2,4-difluorophenyl)cyclopropyl]-11-methoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide with MolForge

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Related Compounds

(7R)-N-[(2,4-difluorophenyl)methyl]-11-ethoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 144892111
4-(2,4-difluorophenyl)oxan-4-amine;bis((1R,13S)-N-[4-(2,4-difluorophenyl)oxan-4-yl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid
CID 158101740
N-[1-(2,4-difluorophenyl)cyclopropyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 140649089
(3R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 176520150
(4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide sodium salt
CID 67179015
N-[1-(2,4-difluorophenyl)cyclobutyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 140649087
(3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-(hydroxymethoxy)-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 70928884
(3S,7R)-11-methoxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 148711686
(3S,7R)-7-deuterio-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 71471319
(1R,11S,13S,16R)-N-[(2,4-difluorophenyl)methyl]-5-methoxy-14,16-dimethyl-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 129167006
(3S,7R)-N-(2,4-difluorophenyl)-11-hydroxy-7-methyl-9,12-dioxospiro[4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-13-carboxamide
CID 163213915
(3R)-3-aminobutan-1-ol;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-methoxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-prop-2-enylpyridine-2-carboxylate
CID 159822599

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-N-[1-(2,4-difluorophenyl)cyclopropyl]-11-methoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The IUPAC name of (3S,7R)-N-[1-(2,4-difluorophenyl)cyclopropyl]-11-methoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (CID 90311813) is (3S,7R)-N-[1-(2,4-difluorophenyl)cyclopropyl]-11-methoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.
What is the SMILES notation for (3S,7R)-N-[1-(2,4-difluorophenyl)cyclopropyl]-11-methoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The canonical SMILES for (3S,7R)-N-[1-(2,4-difluorophenyl)cyclopropyl]-11-methoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is COc1c2n(cc(C(=O)NC3(c4ccc(F)cc4F)CC3)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O.
What is the InChIKey of (3S,7R)-N-[1-(2,4-difluorophenyl)cyclopropyl]-11-methoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The InChIKey is IGALGTMFJBTCGH-PXAZEXFGSA-N. The full InChI is InChI=1S/C23H23F2N3O5/c1-12-5-8-33-17-11-27-10-14(19(29)20(32-2)18(27)22(31)28(12)17)21(30)26-23(6-7-23)15-4-3-13(24)9-16(15)25/h3-4,9-10,12,17H,5-8,11H2,1-2H3,(H,26,30)/t12-,17+/m1/s1.
What are the key properties of (3S,7R)-N-[1-(2,4-difluorophenyl)cyclopropyl]-11-methoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
(3S,7R)-N-[1-(2,4-difluorophenyl)cyclopropyl]-11-methoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide has a molecular weight of 459.45 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-N-[1-(2,4-difluorophenyl)cyclopropyl]-11-methoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is sourced from PubChem (CID 90311813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).