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

C22H17F4N5O2 — CID 134607477

IUPACN-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[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(F)F
InChIInChI=1S/C22H17F4N5O2/c23-13-8-12-6-7-15(19(32)28-17(12)14(24)9-13)27-20(33)18-29-21-22(25,26)10-16(31(21)30-18)11-4-2-1-3-5-11/h1-5,8-9,15-16H,6-7,10H2,(H,27,33)(H,28,32)/t15-,16?/m0/s1
InChIKeyIQPXHJWWSGZSBH-VYRBHSGPSA-N
MW459.40 g/mol
LogP3.32
Rot. Bonds3

About N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[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]-7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (PubChem CID 134607477) has the molecular formula C22H17F4N5O2 and a molecular weight of 459.40 g/mol. Its IUPAC name is N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[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]-7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
PubChem CID134607477
Molecular FormulaC22H17F4N5O2
Molecular Weight459.40 g/mol
Exact Mass459.13
IUPAC NameN-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[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(F)F
InChIInChI=1S/C22H17F4N5O2/c23-13-8-12-6-7-15(19(32)28-17(12)14(24)9-13)27-20(33)18-29-21-22(25,26)10-16(31(21)30-18)11-4-2-1-3-5-11/h1-5,8-9,15-16H,6-7,10H2,(H,27,33)(H,28,32)/t15-,16?/m0/s1
InChIKeyIQPXHJWWSGZSBH-VYRBHSGPSA-N
XLogP3.32
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 53.32
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]-7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole-2-carboxamide with MolForge

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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]-7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[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]-7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (CID 134607477) is N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[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]-7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[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]-7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[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(F)F.
What is the InChIKey of N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The InChIKey is IQPXHJWWSGZSBH-VYRBHSGPSA-N. The full InChI is InChI=1S/C22H17F4N5O2/c23-13-8-12-6-7-15(19(32)28-17(12)14(24)9-13)27-20(33)18-29-21-22(25,26)10-16(31(21)30-18)11-4-2-1-3-5-11/h1-5,8-9,15-16H,6-7,10H2,(H,27,33)(H,28,32)/t15-,16?/m0/s1.
What are the key properties of N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[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]-7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole-2-carboxamide has a molecular weight of 459.40 g/mol, XLogP of 3.32, 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]-7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is sourced from PubChem (CID 134607477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).