ethyl 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate

C24H26ClN3O4 — CID 11518167

IUPACethyl 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
SMILESCCOC(=O)CN1Cc2ccccc2N(C(=O)c2ccc(N3CCCC3)cc2Cl)CC1=O
InChIInChI=1S/C24H26ClN3O4/c1-2-32-23(30)16-27-14-17-7-3-4-8-21(17)28(15-22(27)29)24(31)19-10-9-18(13-20(19)25)26-11-5-6-12-26/h3-4,7-10,13H,2,5-6,11-12,14-16H2,1H3
InChIKeyQKQHGSGNASVHQD-UHFFFAOYSA-N
MW455.94 g/mol
LogP3.49
Rot. Bonds5

About ethyl 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate

ethyl 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate (PubChem CID 11518167) has the molecular formula C24H26ClN3O4 and a molecular weight of 455.94 g/mol. Its IUPAC name is ethyl 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
PubChem CID11518167
Molecular FormulaC24H26ClN3O4
Molecular Weight455.94 g/mol
Exact Mass455.16
IUPAC Nameethyl 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
SMILESCCOC(=O)CN1Cc2ccccc2N(C(=O)c2ccc(N3CCCC3)cc2Cl)CC1=O
InChIInChI=1S/C24H26ClN3O4/c1-2-32-23(30)16-27-14-17-7-3-4-8-21(17)28(15-22(27)29)24(31)19-10-9-18(13-20(19)25)26-11-5-6-12-26/h3-4,7-10,13H,2,5-6,11-12,14-16H2,1H3
InChIKeyQKQHGSGNASVHQD-UHFFFAOYSA-N
XLogP3.49
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
CID 86615423
ethyl 2-[3-oxo-1-(4-pyrrolidin-1-ylbenzoyl)-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
CID 91381064
2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N-methyl-N-phenylacetamide
CID 58984748
1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-[2-(dimethylamino)ethyl]-2,5-dihydro-1,4-benzodiazepin-3-one
CID 58984609
1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(pyridin-2-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one
CID 58984647
1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(2H-tetrazol-5-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one
CID 11590523
N-[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]ethyl]benzamide
CID 69452484
2-[1-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide
CID 143230895
ethyl 2-[1-(4-hydroxybenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
CID 58984636
ethyl 2-[3-chloro-4-[3-oxo-4-[[5-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-yl]methyl]-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]acetate
CID 69348316
(3R)-N-(2-amino-2-oxoethyl)-1-(2-chloro-4-piperidin-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 59756176
1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4-(2-hydroxyethyl)-2,5-dihydro-1,4-benzodiazepin-3-one
CID 58984773

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate (CID 11518167) is ethyl 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate is CCOC(=O)CN1Cc2ccccc2N(C(=O)c2ccc(N3CCCC3)cc2Cl)CC1=O.
What is the InChIKey of ethyl 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate?
The InChIKey is QKQHGSGNASVHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O4/c1-2-32-23(30)16-27-14-17-7-3-4-8-21(17)28(15-22(27)29)24(31)19-10-9-18(13-20(19)25)26-11-5-6-12-26/h3-4,7-10,13H,2,5-6,11-12,14-16H2,1H3.
What are the key properties of ethyl 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate?
ethyl 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate has a molecular weight of 455.94 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate is sourced from PubChem (CID 11518167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).