(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

C22H18F3N5O2 — CID 134607476

IUPAC(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
SMILESO=C(N[C@H]1CCc2cc(F)cc(F)c2NC1=O)c1nc2n(n1)[C@H](c1ccccc1)C[C@H]2F
InChIInChI=1S/C22H18F3N5O2/c23-13-8-12-6-7-16(21(31)27-18(12)14(24)9-13)26-22(32)19-28-20-15(25)10-17(30(20)29-19)11-4-2-1-3-5-11/h1-5,8-9,15-17H,6-7,10H2,(H,26,32)(H,27,31)/t15-,16+,17+/m1/s1
InChIKeyRYROHAVLCVIJKR-IKGGRYGDSA-N
MW441.41 g/mol
LogP3.24
Rot. Bonds3

About (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

(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 (PubChem CID 134607476) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134607476
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC Name(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
SMILESO=C(N[C@H]1CCc2cc(F)cc(F)c2NC1=O)c1nc2n(n1)[C@H](c1ccccc1)C[C@H]2F
InChIInChI=1S/C22H18F3N5O2/c23-13-8-12-6-7-16(21(31)27-18(12)14(24)9-13)26-22(32)19-28-20-15(25)10-17(30(20)29-19)11-4-2-1-3-5-11/h1-5,8-9,15-17H,6-7,10H2,(H,26,32)(H,27,31)/t15-,16+,17+/m1/s1
InChIKeyRYROHAVLCVIJKR-IKGGRYGDSA-N
XLogP3.24
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(N[C@H]1CCc2cc(F)cc(F)c2NC1=O)c1nc2n(n1)[C@H](c1ccccc1)C[C@H]2F.
What is the InChIKey of (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?
The InChIKey is RYROHAVLCVIJKR-IKGGRYGDSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c23-13-8-12-6-7-16(21(31)27-18(12)14(24)9-13)26-22(32)19-28-20-15(25)10-17(30(20)29-19)11-4-2-1-3-5-11/h1-5,8-9,15-17H,6-7,10H2,(H,26,32)(H,27,31)/t15-,16+,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 441.41 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134607476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).