(3S)-3-methyl-4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-2-one

C12H18N4O2 — CID 154770775

IUPAC(3S)-3-methyl-4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-2-one
SMILESCc1nccn1CC(=O)N1CCCNC(=O)[C@@H]1C
InChIInChI=1S/C12H18N4O2/c1-9-12(18)14-4-3-6-16(9)11(17)8-15-7-5-13-10(15)2/h5,7,9H,3-4,6,8H2,1-2H3,(H,14,18)/t9-/m0/s1
InChIKeyKAGIDVFCGOGDMA-VIFPVBQESA-N
MW250.30 g/mol
LogP-0.07
Rot. Bonds2

About (3S)-3-methyl-4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-2-one

(3S)-3-methyl-4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-2-one (PubChem CID 154770775) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (3S)-3-methyl-4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3S)-3-methyl-4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-2-one
PubChem CID154770775
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name(3S)-3-methyl-4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-2-one
SMILESCc1nccn1CC(=O)N1CCCNC(=O)[C@@H]1C
InChIInChI=1S/C12H18N4O2/c1-9-12(18)14-4-3-6-16(9)11(17)8-15-7-5-13-10(15)2/h5,7,9H,3-4,6,8H2,1-2H3,(H,14,18)/t9-/m0/s1
InChIKeyKAGIDVFCGOGDMA-VIFPVBQESA-N
XLogP-0.07
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-2-one?
The IUPAC name of (3S)-3-methyl-4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-2-one (CID 154770775) is (3S)-3-methyl-4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-2-one.
What is the SMILES notation for (3S)-3-methyl-4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-2-one?
The canonical SMILES for (3S)-3-methyl-4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-2-one is Cc1nccn1CC(=O)N1CCCNC(=O)[C@@H]1C.
What is the InChIKey of (3S)-3-methyl-4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-2-one?
The InChIKey is KAGIDVFCGOGDMA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N4O2/c1-9-12(18)14-4-3-6-16(9)11(17)8-15-7-5-13-10(15)2/h5,7,9H,3-4,6,8H2,1-2H3,(H,14,18)/t9-/m0/s1.
What are the key properties of (3S)-3-methyl-4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-2-one?
(3S)-3-methyl-4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-2-one has a molecular weight of 250.30 g/mol, XLogP of -0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-2-one is sourced from PubChem (CID 154770775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).