(4R)-2,7-dioxo-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3-diazepane-4-carboxamide

C18H22N4O4 — CID 125156754

IUPAC(4R)-2,7-dioxo-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3-diazepane-4-carboxamide
SMILESO=C1CC[C@H](C(=O)NCc2ccccc2CN2CCCC2=O)NC(=O)N1
InChIInChI=1S/C18H22N4O4/c23-15-8-7-14(20-18(26)21-15)17(25)19-10-12-4-1-2-5-13(12)11-22-9-3-6-16(22)24/h1-2,4-5,14H,3,6-11H2,(H,19,25)(H2,20,21,23,26)/t14-/m1/s1
InChIKeyKADAIEJXNKLAKM-CQSZACIVSA-N
MW358.40 g/mol
LogP0.41
Rot. Bonds5

About (4R)-2,7-dioxo-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3-diazepane-4-carboxamide

(4R)-2,7-dioxo-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3-diazepane-4-carboxamide (PubChem CID 125156754) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is (4R)-2,7-dioxo-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3-diazepane-4-carboxamide.

Molecular Properties

Compound Name(4R)-2,7-dioxo-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3-diazepane-4-carboxamide
PubChem CID125156754
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name(4R)-2,7-dioxo-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3-diazepane-4-carboxamide
SMILESO=C1CC[C@H](C(=O)NCc2ccccc2CN2CCCC2=O)NC(=O)N1
InChIInChI=1S/C18H22N4O4/c23-15-8-7-14(20-18(26)21-15)17(25)19-10-12-4-1-2-5-13(12)11-22-9-3-6-16(22)24/h1-2,4-5,14H,3,6-11H2,(H,19,25)(H2,20,21,23,26)/t14-/m1/s1
InChIKeyKADAIEJXNKLAKM-CQSZACIVSA-N
XLogP0.41
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4R)-2,7-dioxo-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3-diazepane-4-carboxamide with MolForge

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Related Compounds

(4S)-2,7-dioxo-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3-diazepane-4-carboxamide
CID 125156753
2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974895
1-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 132651393
1-benzyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 46765739
2-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]acetohydrazide
CID 113314919
(2S)-2-cyclohexyl-3-oxo-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]propanoic acid
CID 125168722
2-(oxan-3-yl)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 118792118
N-[(2-morpholin-4-ylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110445215
(3R)-1-(4-chlorophenyl)sulfonyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 39165993
N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[(3S)-3-phenylpyrrolidin-1-yl]acetamide
CID 95592054
2,7-dioxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-diazepane-4-carboxamide
CID 74240906
(2R)-5-oxo-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 97079995

Frequently Asked Questions

What is the IUPAC name of (4R)-2,7-dioxo-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3-diazepane-4-carboxamide?
The IUPAC name of (4R)-2,7-dioxo-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3-diazepane-4-carboxamide (CID 125156754) is (4R)-2,7-dioxo-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3-diazepane-4-carboxamide.
What is the SMILES notation for (4R)-2,7-dioxo-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3-diazepane-4-carboxamide?
The canonical SMILES for (4R)-2,7-dioxo-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3-diazepane-4-carboxamide is O=C1CC[C@H](C(=O)NCc2ccccc2CN2CCCC2=O)NC(=O)N1.
What is the InChIKey of (4R)-2,7-dioxo-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3-diazepane-4-carboxamide?
The InChIKey is KADAIEJXNKLAKM-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22N4O4/c23-15-8-7-14(20-18(26)21-15)17(25)19-10-12-4-1-2-5-13(12)11-22-9-3-6-16(22)24/h1-2,4-5,14H,3,6-11H2,(H,19,25)(H2,20,21,23,26)/t14-/m1/s1.
What are the key properties of (4R)-2,7-dioxo-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3-diazepane-4-carboxamide?
(4R)-2,7-dioxo-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3-diazepane-4-carboxamide has a molecular weight of 358.40 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,7-dioxo-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3-diazepane-4-carboxamide is sourced from PubChem (CID 125156754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).