N-[(6aS,7R)-2-(2,4-difluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide

C25H18F3N3O3 — CID 162811227

IUPACN-[(6aS,7R)-2-(2,4-difluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide
SMILESO=C(N[C@@H]1CCN2C(=O)c3cc(-c4ccc(F)cc4F)ccc3NC(=O)[C@H]12)c1cccc(F)c1
InChIInChI=1S/C25H18F3N3O3/c26-15-3-1-2-14(10-15)23(32)30-21-8-9-31-22(21)24(33)29-20-7-4-13(11-18(20)25(31)34)17-6-5-16(27)12-19(17)28/h1-7,10-12,21-22H,8-9H2,(H,29,33)(H,30,32)/t21-,22+/m1/s1
InChIKeyZSUFRPATOHVTHW-YADHBBJMSA-N
MW465.43 g/mol
LogP3.74
Rot. Bonds3

About N-[(6aS,7R)-2-(2,4-difluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide

N-[(6aS,7R)-2-(2,4-difluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide (PubChem CID 162811227) has the molecular formula C25H18F3N3O3 and a molecular weight of 465.43 g/mol. Its IUPAC name is N-[(6aS,7R)-2-(2,4-difluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(6aS,7R)-2-(2,4-difluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide
PubChem CID162811227
Molecular FormulaC25H18F3N3O3
Molecular Weight465.43 g/mol
Exact Mass465.13
IUPAC NameN-[(6aS,7R)-2-(2,4-difluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide
SMILESO=C(N[C@@H]1CCN2C(=O)c3cc(-c4ccc(F)cc4F)ccc3NC(=O)[C@H]12)c1cccc(F)c1
InChIInChI=1S/C25H18F3N3O3/c26-15-3-1-2-14(10-15)23(32)30-21-8-9-31-22(21)24(33)29-20-7-4-13(11-18(20)25(31)34)17-6-5-16(27)12-19(17)28/h1-7,10-12,21-22H,8-9H2,(H,29,33)(H,30,32)/t21-,22+/m1/s1
InChIKeyZSUFRPATOHVTHW-YADHBBJMSA-N
XLogP3.74
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(6aS,7R)-2-(2,4-difluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide with MolForge

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Related Compounds

N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)-3-fluorobenzamide
CID 73148143
N-[(6aS,7R)-2-[2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide
CID 163149003
N-[(6aS,7S)-2-(2-fluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]cyclopentanecarboxamide
CID 11941465
1-[(6aS,7S)-2-(2-fluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-propan-2-ylurea
CID 11941467
N-[(6aS,8S)-2-(2,4-difluorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide
CID 28963221
N-[2-(4-chlorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
CID 73148116
N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-fluorobenzamide
CID 11943248
N-[(6aS,7S)-6,11-dioxo-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
CID 11941497
N-[(6aS,7S)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
CID 11941858
N-[(6aS,7S)-6,11-dioxo-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]cyclopentanecarboxamide
CID 11941496
N-[2-(1,3-benzodioxol-5-yl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
CID 73148084
N-[(6aS,7S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 11866019

Frequently Asked Questions

What is the IUPAC name of N-[(6aS,7R)-2-(2,4-difluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide?
The IUPAC name of N-[(6aS,7R)-2-(2,4-difluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide (CID 162811227) is N-[(6aS,7R)-2-(2,4-difluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[(6aS,7R)-2-(2,4-difluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide?
The canonical SMILES for N-[(6aS,7R)-2-(2,4-difluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide is O=C(N[C@@H]1CCN2C(=O)c3cc(-c4ccc(F)cc4F)ccc3NC(=O)[C@H]12)c1cccc(F)c1.
What is the InChIKey of N-[(6aS,7R)-2-(2,4-difluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide?
The InChIKey is ZSUFRPATOHVTHW-YADHBBJMSA-N. The full InChI is InChI=1S/C25H18F3N3O3/c26-15-3-1-2-14(10-15)23(32)30-21-8-9-31-22(21)24(33)29-20-7-4-13(11-18(20)25(31)34)17-6-5-16(27)12-19(17)28/h1-7,10-12,21-22H,8-9H2,(H,29,33)(H,30,32)/t21-,22+/m1/s1.
What are the key properties of N-[(6aS,7R)-2-(2,4-difluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide?
N-[(6aS,7R)-2-(2,4-difluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide has a molecular weight of 465.43 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aS,7R)-2-(2,4-difluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide is sourced from PubChem (CID 162811227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).