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]cyclopentanecarboxamide

C25H26ClN3O4 — CID 11941470

IUPACN-[(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]cyclopentanecarboxamide
SMILESCOc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@H](NC(=O)C3CCCC3)[C@H]1C(=O)N2
InChIInChI=1S/C25H26ClN3O4/c1-33-21-9-7-16(26)13-17(21)15-6-8-19-18(12-15)25(32)29-11-10-20(22(29)24(31)27-19)28-23(30)14-4-2-3-5-14/h6-9,12-14,20,22H,2-5,10-11H2,1H3,(H,27,31)(H,28,30)/t20-,22-/m0/s1
InChIKeyDXRRAQWGWFMWPH-UNMCSNQZSA-N
MW467.95 g/mol
LogP3.86
Rot. Bonds4

About 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]cyclopentanecarboxamide

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]cyclopentanecarboxamide (PubChem CID 11941470) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is 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]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(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]cyclopentanecarboxamide
PubChem CID11941470
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC NameN-[(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]cyclopentanecarboxamide
SMILESCOc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@H](NC(=O)C3CCCC3)[C@H]1C(=O)N2
InChIInChI=1S/C25H26ClN3O4/c1-33-21-9-7-16(26)13-17(21)15-6-8-19-18(12-15)25(32)29-11-10-20(22(29)24(31)27-19)28-23(30)14-4-2-3-5-14/h6-9,12-14,20,22H,2-5,10-11H2,1H3,(H,27,31)(H,28,30)/t20-,22-/m0/s1
InChIKeyDXRRAQWGWFMWPH-UNMCSNQZSA-N
XLogP3.86
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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]cyclopentanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]cyclopentanecarboxamide?
The IUPAC name of 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]cyclopentanecarboxamide (CID 11941470) is 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]cyclopentanecarboxamide.
What is the SMILES notation for 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]cyclopentanecarboxamide?
The canonical SMILES for 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]cyclopentanecarboxamide is COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@H](NC(=O)C3CCCC3)[C@H]1C(=O)N2.
What is the InChIKey of 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]cyclopentanecarboxamide?
The InChIKey is DXRRAQWGWFMWPH-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-33-21-9-7-16(26)13-17(21)15-6-8-19-18(12-15)25(32)29-11-10-20(22(29)24(31)27-19)28-23(30)14-4-2-3-5-14/h6-9,12-14,20,22H,2-5,10-11H2,1H3,(H,27,31)(H,28,30)/t20-,22-/m0/s1.
What are the key properties of 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]cyclopentanecarboxamide?
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]cyclopentanecarboxamide has a molecular weight of 467.95 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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]cyclopentanecarboxamide is sourced from PubChem (CID 11941470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).