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

C24H24FN3O3 — CID 11941465

IUPACN-[(6aS,7S)-2-(2-fluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]cyclopentanecarboxamide
SMILESO=C(N[C@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@H]12)C1CCCC1
InChIInChI=1S/C24H24FN3O3/c25-18-8-4-3-7-16(18)15-9-10-19-17(13-15)24(31)28-12-11-20(21(28)23(30)26-19)27-22(29)14-5-1-2-6-14/h3-4,7-10,13-14,20-21H,1-2,5-6,11-12H2,(H,26,30)(H,27,29)/t20-,21-/m0/s1
InChIKeyVDAAJRYDAZSVBT-SFTDATJTSA-N
MW421.47 g/mol
LogP3.33
Rot. Bonds3

About 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

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 (PubChem CID 11941465) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(6aS,7S)-2-(2-fluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]cyclopentanecarboxamide
PubChem CID11941465
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC NameN-[(6aS,7S)-2-(2-fluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]cyclopentanecarboxamide
SMILESO=C(N[C@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@H]12)C1CCCC1
InChIInChI=1S/C24H24FN3O3/c25-18-8-4-3-7-16(18)15-9-10-19-17(13-15)24(31)28-12-11-20(21(28)23(30)26-19)27-22(29)14-5-1-2-6-14/h3-4,7-10,13-14,20-21H,1-2,5-6,11-12H2,(H,26,30)(H,27,29)/t20-,21-/m0/s1
InChIKeyVDAAJRYDAZSVBT-SFTDATJTSA-N
XLogP3.33
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@H]12)C1CCCC1.
What is the InChIKey of 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?
The InChIKey is VDAAJRYDAZSVBT-SFTDATJTSA-N. The full InChI is InChI=1S/C24H24FN3O3/c25-18-8-4-3-7-16(18)15-9-10-19-17(13-15)24(31)28-12-11-20(21(28)23(30)26-19)27-22(29)14-5-1-2-6-14/h3-4,7-10,13-14,20-21H,1-2,5-6,11-12H2,(H,26,30)(H,27,29)/t20-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 421.47 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11941465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).