3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide

C22H22N4O4 — CID 75531808

IUPAC3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
SMILESO=C(CCC1NC(=O)c2ccccc2NC1=O)Nc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C22H22N4O4/c27-19(23-14-7-9-15(10-8-14)26-13-3-6-20(26)28)12-11-18-22(30)24-17-5-2-1-4-16(17)21(29)25-18/h1-2,4-5,7-10,18H,3,6,11-13H2,(H,23,27)(H,24,30)(H,25,29)
InChIKeyWHZIRFZJGHZJAC-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.28
Rot. Bonds5

About 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide

3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide (PubChem CID 75531808) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
PubChem CID75531808
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
SMILESO=C(CCC1NC(=O)c2ccccc2NC1=O)Nc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C22H22N4O4/c27-19(23-14-7-9-15(10-8-14)26-13-3-6-20(26)28)12-11-18-22(30)24-17-5-2-1-4-16(17)21(29)25-18/h1-2,4-5,7-10,18H,3,6,11-13H2,(H,23,27)(H,24,30)(H,25,29)
InChIKeyWHZIRFZJGHZJAC-UHFFFAOYSA-N
XLogP2.28
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(4-acetamidophenyl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
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3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(9H-fluoren-2-yl)propanamide
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N-(3-chloro-4-methylphenyl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 75465756
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide
CID 98207362
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 51837621
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methoxyphenyl)propanamide
CID 39378008
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide
CID 124864631
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1H-indol-4-yl)propanamide
CID 75465784
N-(5-chloro-2-hydroxyphenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 99870929
N-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 124862983

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide?
The IUPAC name of 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide (CID 75531808) is 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide?
The canonical SMILES for 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide is O=C(CCC1NC(=O)c2ccccc2NC1=O)Nc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide?
The InChIKey is WHZIRFZJGHZJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c27-19(23-14-7-9-15(10-8-14)26-13-3-6-20(26)28)12-11-18-22(30)24-17-5-2-1-4-16(17)21(29)25-18/h1-2,4-5,7-10,18H,3,6,11-13H2,(H,23,27)(H,24,30)(H,25,29).
What are the key properties of 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide?
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide has a molecular weight of 406.44 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide is sourced from PubChem (CID 75531808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).