N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-11-(1,2-oxazol-3-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C23H22FN7O3 — CID 164809947

IUPACN-(3-cyano-4-fluorophenyl)-5,13-dimethyl-11-(1,2-oxazol-3-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCC1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(=O)N(C)CC(c1ccon1)C3
InChIInChI=1S/C23H22FN7O3/c1-13-7-20-17(12-30(13)23(33)26-16-3-4-18(24)14(8-16)9-25)21-22(32)29(2)10-15(11-31(21)27-20)19-5-6-34-28-19/h3-6,8,13,15H,7,10-12H2,1-2H3,(H,26,33)
InChIKeyXLDAICVKXLIWBB-UHFFFAOYSA-N
MW463.47 g/mol
LogP2.73
Rot. Bonds2

About N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-11-(1,2-oxazol-3-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-11-(1,2-oxazol-3-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 164809947) has the molecular formula C23H22FN7O3 and a molecular weight of 463.47 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-11-(1,2-oxazol-3-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-5,13-dimethyl-11-(1,2-oxazol-3-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID164809947
Molecular FormulaC23H22FN7O3
Molecular Weight463.47 g/mol
Exact Mass463.18
IUPAC NameN-(3-cyano-4-fluorophenyl)-5,13-dimethyl-11-(1,2-oxazol-3-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCC1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(=O)N(C)CC(c1ccon1)C3
InChIInChI=1S/C23H22FN7O3/c1-13-7-20-17(12-30(13)23(33)26-16-3-4-18(24)14(8-16)9-25)21-22(32)29(2)10-15(11-31(21)27-20)19-5-6-34-28-19/h3-6,8,13,15H,7,10-12H2,1-2H3,(H,26,33)
InChIKeyXLDAICVKXLIWBB-UHFFFAOYSA-N
XLogP2.73
TPSA120.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-11-(1,2-oxazol-3-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide with MolForge

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Related Compounds

(5R,11R)-N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-11-(1,2-oxazol-5-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155342953
(5R)-N-(3-cyano-4-fluorophenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146625442
(5R)-N-(3-cyano-4-fluorophenyl)-11-[(1R)-1-hydroxyprop-2-enyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146670743
N-(3-cyano-4-fluorophenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434669
(5R)-N-(3-cyano-4-fluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146657502
N-(3-cyano-4-fluorophenyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 153499740
N-(3-cyano-4-fluorophenyl)-5-(2,2-difluoroethoxymethyl)-4,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide
CID 145435003
N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-14-oxo-12-propyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434629
(5R,11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11R)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11S)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 161445317
(5R,11R)-N-(3-bromo-4-fluorophenyl)-11-[(1R)-1-hydroxypropyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 153323915
(5R,11S)-N-(4-fluoro-3-methylphenyl)-11-[(1R)-1-hydroxyprop-2-enyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 161070757
N-(3-cyano-4-fluorophenyl)-13-methyl-14-oxo-11-(1H-pyrazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 163201635

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-11-(1,2-oxazol-3-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-11-(1,2-oxazol-3-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 164809947) is N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-11-(1,2-oxazol-3-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-11-(1,2-oxazol-3-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-11-(1,2-oxazol-3-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is CC1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(=O)N(C)CC(c1ccon1)C3.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-11-(1,2-oxazol-3-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is XLDAICVKXLIWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O3/c1-13-7-20-17(12-30(13)23(33)26-16-3-4-18(24)14(8-16)9-25)21-22(32)29(2)10-15(11-31(21)27-20)19-5-6-34-28-19/h3-6,8,13,15H,7,10-12H2,1-2H3,(H,26,33).
What are the key properties of N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-11-(1,2-oxazol-3-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-11-(1,2-oxazol-3-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 463.47 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-11-(1,2-oxazol-3-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 164809947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).