N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

C22H19F2N5O2 — CID 174219340

IUPACN-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESO=C(N[C@H]1CCc2cc(F)cc(F)c2NC1=O)c1nc2n(n1)C(c1ccccc1)CC2
InChIInChI=1S/C22H19F2N5O2/c23-14-10-13-6-7-16(21(30)27-19(13)15(24)11-14)25-22(31)20-26-18-9-8-17(29(18)28-20)12-4-2-1-3-5-12/h1-5,10-11,16-17H,6-9H2,(H,25,31)(H,27,30)/t16-,17?/m0/s1
InChIKeyRAHIMRSHILIMGE-BHWOMJMDSA-N
MW423.42 g/mol
LogP2.78
Rot. Bonds3

About N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (PubChem CID 174219340) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
PubChem CID174219340
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC NameN-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESO=C(N[C@H]1CCc2cc(F)cc(F)c2NC1=O)c1nc2n(n1)C(c1ccccc1)CC2
InChIInChI=1S/C22H19F2N5O2/c23-14-10-13-6-7-16(21(30)27-19(13)15(24)11-14)25-22(31)20-26-18-9-8-17(29(18)28-20)12-4-2-1-3-5-12/h1-5,10-11,16-17H,6-9H2,(H,25,31)(H,27,30)/t16-,17?/m0/s1
InChIKeyRAHIMRSHILIMGE-BHWOMJMDSA-N
XLogP2.78
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide with MolForge

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Related Compounds

(5S,7R)-N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CID 134607476
2-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]tetrazole-5-carboxamide
CID 118557397
(3-fluoro-3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
CID 134563872
N-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
CID 155794564
N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 175470417
N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 118557558
7,9-difluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one;5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
CID 145225166
4-(4-fluorophenyl)-5-methyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrimidine-2-carboxamide
CID 156842845
N-[4-(5-cyano-2-methylphenyl)-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CID 170036802
N-deuterio-N-[(3S)-6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CID 175942738
1-benzyl-N-[(3R,5S)-7,9-difluoro-5-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]triazole-4-carboxamide
CID 130317465
5-benzyl-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 90345429

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The IUPAC name of N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (CID 174219340) is N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.
What is the SMILES notation for N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The canonical SMILES for N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is O=C(N[C@H]1CCc2cc(F)cc(F)c2NC1=O)c1nc2n(n1)C(c1ccccc1)CC2.
What is the InChIKey of N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The InChIKey is RAHIMRSHILIMGE-BHWOMJMDSA-N. The full InChI is InChI=1S/C22H19F2N5O2/c23-14-10-13-6-7-16(21(30)27-19(13)15(24)11-14)25-22(31)20-26-18-9-8-17(29(18)28-20)12-4-2-1-3-5-12/h1-5,10-11,16-17H,6-9H2,(H,25,31)(H,27,30)/t16-,17?/m0/s1.
What are the key properties of N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide has a molecular weight of 423.42 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is sourced from PubChem (CID 174219340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).