(3S)-4-(1-methylimidazole-4-carbonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one

C14H22N4O2 — CID 164635145

IUPAC(3S)-4-(1-methylimidazole-4-carbonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one
SMILESCC(C)C[C@H]1C(=O)NCCCN1C(=O)c1cn(C)cn1
InChIInChI=1S/C14H22N4O2/c1-10(2)7-12-13(19)15-5-4-6-18(12)14(20)11-8-17(3)9-16-11/h8-10,12H,4-7H2,1-3H3,(H,15,19)/t12-/m0/s1
InChIKeyASGPODMKLKJSNO-LBPRGKRZSA-N
MW278.36 g/mol
LogP0.80
Rot. Bonds3

About (3S)-4-(1-methylimidazole-4-carbonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one

(3S)-4-(1-methylimidazole-4-carbonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one (PubChem CID 164635145) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is (3S)-4-(1-methylimidazole-4-carbonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3S)-4-(1-methylimidazole-4-carbonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one
PubChem CID164635145
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name(3S)-4-(1-methylimidazole-4-carbonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one
SMILESCC(C)C[C@H]1C(=O)NCCCN1C(=O)c1cn(C)cn1
InChIInChI=1S/C14H22N4O2/c1-10(2)7-12-13(19)15-5-4-6-18(12)14(20)11-8-17(3)9-16-11/h8-10,12H,4-7H2,1-3H3,(H,15,19)/t12-/m0/s1
InChIKeyASGPODMKLKJSNO-LBPRGKRZSA-N
XLogP0.80
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1H-Imidazole-4-carboxylic acid {(S)-2-methyl-1-[2-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidine-1-carbonyl]-propyl}-amide
CID 21033975
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-methylimidazole-4-carboxamide
CID 89705223
5-N-[4-(diaminomethylideneamino)butyl]-2-N-pentyl-1H-imidazole-2,5-dicarboxamide
CID 155201791
5-N-[4-(diaminomethylideneamino)butyl]-2-N-hexyl-1H-imidazole-2,5-dicarboxamide
CID 155201882
US10022354, Example 19
CID 121279557
US10022354, Example 204
CID 121279712
US10022354, Example 203
CID 132070232
US11691968, Example 65
CID 167524507
US11691968, Example 87
CID 167524517
US20230271952, Example 65
CID 168678777
US20230271952, Example 87
CID 168678784
ethyl N-[4-methyl-1-[(1-methylimidazole-4-carbonyl)amino]pentan-2-yl]carbamate
CID 71846597

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(1-methylimidazole-4-carbonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one?
The IUPAC name of (3S)-4-(1-methylimidazole-4-carbonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one (CID 164635145) is (3S)-4-(1-methylimidazole-4-carbonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one.
What is the SMILES notation for (3S)-4-(1-methylimidazole-4-carbonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one?
The canonical SMILES for (3S)-4-(1-methylimidazole-4-carbonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one is CC(C)C[C@H]1C(=O)NCCCN1C(=O)c1cn(C)cn1.
What is the InChIKey of (3S)-4-(1-methylimidazole-4-carbonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one?
The InChIKey is ASGPODMKLKJSNO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-10(2)7-12-13(19)15-5-4-6-18(12)14(20)11-8-17(3)9-16-11/h8-10,12H,4-7H2,1-3H3,(H,15,19)/t12-/m0/s1.
What are the key properties of (3S)-4-(1-methylimidazole-4-carbonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one?
(3S)-4-(1-methylimidazole-4-carbonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one has a molecular weight of 278.36 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(1-methylimidazole-4-carbonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one is sourced from PubChem (CID 164635145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).