2-[1-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide

C24H28N4O4 — CID 143230895

IUPAC2-[1-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1Cc2ccccc2N(C(=O)c2ccc(N3CCCC3)cc2O)CC1=O
InChIInChI=1S/C24H28N4O4/c1-25(2)22(30)15-27-14-17-7-3-4-8-20(17)28(16-23(27)31)24(32)19-10-9-18(13-21(19)29)26-11-5-6-12-26/h3-4,7-10,13,29H,5-6,11-12,14-16H2,1-2H3
InChIKeySIOVFFRLOSQPEQ-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.07
Rot. Bonds4

About 2-[1-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide

2-[1-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide (PubChem CID 143230895) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[1-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[1-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide
PubChem CID143230895
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name2-[1-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1Cc2ccccc2N(C(=O)c2ccc(N3CCCC3)cc2O)CC1=O
InChIInChI=1S/C24H28N4O4/c1-25(2)22(30)15-27-14-17-7-3-4-8-20(17)28(16-23(27)31)24(32)19-10-9-18(13-21(19)29)26-11-5-6-12-26/h3-4,7-10,13,29H,5-6,11-12,14-16H2,1-2H3
InChIKeySIOVFFRLOSQPEQ-UHFFFAOYSA-N
XLogP2.07
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
ethyl 2-[3-oxo-1-(4-pyrrolidin-1-ylbenzoyl)-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
CID 91381064
N-[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]ethyl]benzamide
CID 69452484
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
1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4-(2-hydroxyethyl)-2,5-dihydro-1,4-benzodiazepin-3-one
CID 58984773
ethyl 2-[1-(4-hydroxybenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
CID 58984636
(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
(2-chloro-4-pyrrolidin-1-ylphenyl)-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone
CID 69299426

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[1-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide (CID 143230895) is 2-[1-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[1-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[1-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1Cc2ccccc2N(C(=O)c2ccc(N3CCCC3)cc2O)CC1=O.
What is the InChIKey of 2-[1-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide?
The InChIKey is SIOVFFRLOSQPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-25(2)22(30)15-27-14-17-7-3-4-8-20(17)28(16-23(27)31)24(32)19-10-9-18(13-21(19)29)26-11-5-6-12-26/h3-4,7-10,13,29H,5-6,11-12,14-16H2,1-2H3.
What are the key properties of 2-[1-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide?
2-[1-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide has a molecular weight of 436.51 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 143230895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).