(3R)-1-benzyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione

C16H22N2O2 — CID 102440944

IUPAC(3R)-1-benzyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
SMILESCC(C)C[C@H]1NC(=O)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C16H22N2O2/c1-12(2)10-14-16(20)18(9-8-15(19)17-14)11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,17,19)/t14-/m1/s1
InChIKeyXNLMNGWZRPQTEX-CQSZACIVSA-N
MW274.36 g/mol
LogP1.95
Rot. Bonds4

About (3R)-1-benzyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione

(3R)-1-benzyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione (PubChem CID 102440944) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (3R)-1-benzyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name(3R)-1-benzyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
PubChem CID102440944
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(3R)-1-benzyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
SMILESCC(C)C[C@H]1NC(=O)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C16H22N2O2/c1-12(2)10-14-16(20)18(9-8-15(19)17-14)11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,17,19)/t14-/m1/s1
InChIKeyXNLMNGWZRPQTEX-CQSZACIVSA-N
XLogP1.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Benzyl-4-(isopropylamino)piperidine-4-carboxamide
CID 70573
(3R)-4-((3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-methyl-1,4-diazepan-2-one
CID 10450114
(3r)-4-[(3r)-3-Amino-4-(2,4,5-Trifluorophenyl)butanoyl]-3-(2,2,2-Trifluoroethyl)-1,4-Diazepan-2-One
CID 11592154
Leucyl-phenylalanine amide
CID 3082491
1-Benzyl-4-(methylamino)piperidine-4-carboxamide
CID 96411
1-Benzyl-4-(propylamino)piperidine-4-carboxamide
CID 70574
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-benzyl-1,4-diazepan-2-one
CID 23646450
N-(Benzylcarbamoyl)-leucyl-methylazaalanine-nitrile
CID 50994058
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-tert-butyl-3-methyl-1,4-diazepan-2-one
CID 10318743
Smac peptido-mimetic 6h
CID 11176734
Smac peptido-mimetic 1
CID 11200722
(3R,6S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,6-dimethyl-1,4-diazepan-2-one
CID 11210511

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
The IUPAC name of (3R)-1-benzyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione (CID 102440944) is (3R)-1-benzyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for (3R)-1-benzyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for (3R)-1-benzyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione is CC(C)C[C@H]1NC(=O)CCN(Cc2ccccc2)C1=O.
What is the InChIKey of (3R)-1-benzyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
The InChIKey is XNLMNGWZRPQTEX-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12(2)10-14-16(20)18(9-8-15(19)17-14)11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,17,19)/t14-/m1/s1.
What are the key properties of (3R)-1-benzyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
(3R)-1-benzyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione has a molecular weight of 274.36 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 102440944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).