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

C24H27N3O4 — CID 91381064

IUPACethyl 2-[3-oxo-1-(4-pyrrolidin-1-ylbenzoyl)-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
SMILESCCOC(=O)CN1Cc2ccccc2N(C(=O)c2ccc(N3CCCC3)cc2)CC1=O
InChIInChI=1S/C24H27N3O4/c1-2-31-23(29)17-26-15-19-7-3-4-8-21(19)27(16-22(26)28)24(30)18-9-11-20(12-10-18)25-13-5-6-14-25/h3-4,7-12H,2,5-6,13-17H2,1H3
InChIKeyOLHSZLVLTXNMTK-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.84
Rot. Bonds5

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

ethyl 2-[3-oxo-1-(4-pyrrolidin-1-ylbenzoyl)-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate (PubChem CID 91381064) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl 2-[3-oxo-1-(4-pyrrolidin-1-ylbenzoyl)-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-oxo-1-(4-pyrrolidin-1-ylbenzoyl)-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
PubChem CID91381064
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Nameethyl 2-[3-oxo-1-(4-pyrrolidin-1-ylbenzoyl)-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
SMILESCCOC(=O)CN1Cc2ccccc2N(C(=O)c2ccc(N3CCCC3)cc2)CC1=O
InChIInChI=1S/C24H27N3O4/c1-2-31-23(29)17-26-15-19-7-3-4-8-21(19)27(16-22(26)28)24(30)18-9-11-20(12-10-18)25-13-5-6-14-25/h3-4,7-12H,2,5-6,13-17H2,1H3
InChIKeyOLHSZLVLTXNMTK-UHFFFAOYSA-N
XLogP2.84
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 2-[1-(4-hydroxybenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
CID 58984636
ethyl 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
CID 11518167
methyl 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
CID 86615423
2-[1-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide
CID 143230895
2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N-methyl-N-phenylacetamide
CID 58984748
ethyl 2-[1-(2-hydroxypropyl)-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate
CID 70655786
2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid
CID 69348003
1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-[2-(dimethylamino)ethyl]-2,5-dihydro-1,4-benzodiazepin-3-one
CID 58984609
ethyl 2-(7-oxo-4-phenyl-1,4-diazepan-1-yl)acetate
CID 22008730
N-[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]ethyl]benzamide
CID 69452484
ethyl 2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetate
CID 58229031
1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(pyridin-2-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one
CID 58984647

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-oxo-1-(4-pyrrolidin-1-ylbenzoyl)-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate?
The IUPAC name of ethyl 2-[3-oxo-1-(4-pyrrolidin-1-ylbenzoyl)-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate (CID 91381064) is ethyl 2-[3-oxo-1-(4-pyrrolidin-1-ylbenzoyl)-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[3-oxo-1-(4-pyrrolidin-1-ylbenzoyl)-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate?
The canonical SMILES for ethyl 2-[3-oxo-1-(4-pyrrolidin-1-ylbenzoyl)-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate is CCOC(=O)CN1Cc2ccccc2N(C(=O)c2ccc(N3CCCC3)cc2)CC1=O.
What is the InChIKey of ethyl 2-[3-oxo-1-(4-pyrrolidin-1-ylbenzoyl)-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate?
The InChIKey is OLHSZLVLTXNMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-2-31-23(29)17-26-15-19-7-3-4-8-21(19)27(16-22(26)28)24(30)18-9-11-20(12-10-18)25-13-5-6-14-25/h3-4,7-12H,2,5-6,13-17H2,1H3.
What are the key properties of ethyl 2-[3-oxo-1-(4-pyrrolidin-1-ylbenzoyl)-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate?
ethyl 2-[3-oxo-1-(4-pyrrolidin-1-ylbenzoyl)-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate has a molecular weight of 421.50 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-oxo-1-(4-pyrrolidin-1-ylbenzoyl)-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate is sourced from PubChem (CID 91381064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).