2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N-methyl-N-phenylacetamide

C29H29ClN4O3 — CID 58984748

IUPAC2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CN1Cc2ccccc2N(C(=O)c2ccc(N3CCCC3)cc2Cl)CC1=O)c1ccccc1
InChIInChI=1S/C29H29ClN4O3/c1-31(22-10-3-2-4-11-22)27(35)19-33-18-21-9-5-6-12-26(21)34(20-28(33)36)29(37)24-14-13-23(17-25(24)30)32-15-7-8-16-32/h2-6,9-14,17H,7-8,15-16,18-20H2,1H3
InChIKeyHXAGIQGEEQTIDC-UHFFFAOYSA-N
MW517.03 g/mol
LogP4.59
Rot. Bonds5

About 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N-methyl-N-phenylacetamide

2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N-methyl-N-phenylacetamide (PubChem CID 58984748) has the molecular formula C29H29ClN4O3 and a molecular weight of 517.03 g/mol. Its IUPAC name is 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N-methyl-N-phenylacetamide
PubChem CID58984748
Molecular FormulaC29H29ClN4O3
Molecular Weight517.03 g/mol
Exact Mass516.19
IUPAC Name2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CN1Cc2ccccc2N(C(=O)c2ccc(N3CCCC3)cc2Cl)CC1=O)c1ccccc1
InChIInChI=1S/C29H29ClN4O3/c1-31(22-10-3-2-4-11-22)27(35)19-33-18-21-9-5-6-12-26(21)34(20-28(33)36)29(37)24-14-13-23(17-25(24)30)32-15-7-8-16-32/h2-6,9-14,17H,7-8,15-16,18-20H2,1H3
InChIKeyHXAGIQGEEQTIDC-UHFFFAOYSA-N
XLogP4.59
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.03
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N-methyl-N-phenylacetamide (CID 58984748) is 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N-methyl-N-phenylacetamide is CN(C(=O)CN1Cc2ccccc2N(C(=O)c2ccc(N3CCCC3)cc2Cl)CC1=O)c1ccccc1.
What is the InChIKey of 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N-methyl-N-phenylacetamide?
The InChIKey is HXAGIQGEEQTIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O3/c1-31(22-10-3-2-4-11-22)27(35)19-33-18-21-9-5-6-12-26(21)34(20-28(33)36)29(37)24-14-13-23(17-25(24)30)32-15-7-8-16-32/h2-6,9-14,17H,7-8,15-16,18-20H2,1H3.
What are the key properties of 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N-methyl-N-phenylacetamide?
2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N-methyl-N-phenylacetamide has a molecular weight of 517.03 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 58984748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).