(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-5-one

C19H32N4O — CID 95543216

IUPAC(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-5-one
SMILESCC(C)[C@H]1CN(Cc2nccn2C(C)C)CCC(=O)N1CC1CC1
InChIInChI=1S/C19H32N4O/c1-14(2)17-12-21(13-18-20-8-10-22(18)15(3)4)9-7-19(24)23(17)11-16-5-6-16/h8,10,14-17H,5-7,9,11-13H2,1-4H3/t17-/m1/s1
InChIKeyLWYSKBMHUOOZTN-QGZVFWFLSA-N
MW332.49 g/mol
LogP2.93
Rot. Bonds6

About (3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-5-one

(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-5-one (PubChem CID 95543216) has the molecular formula C19H32N4O and a molecular weight of 332.49 g/mol. Its IUPAC name is (3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-5-one
PubChem CID95543216
Molecular FormulaC19H32N4O
Molecular Weight332.49 g/mol
Exact Mass332.26
IUPAC Name(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-5-one
SMILESCC(C)[C@H]1CN(Cc2nccn2C(C)C)CCC(=O)N1CC1CC1
InChIInChI=1S/C19H32N4O/c1-14(2)17-12-21(13-18-20-8-10-22(18)15(3)4)9-7-19(24)23(17)11-16-5-6-16/h8,10,14-17H,5-7,9,11-13H2,1-4H3/t17-/m1/s1
InChIKeyLWYSKBMHUOOZTN-QGZVFWFLSA-N
XLogP2.93
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

(3R)-1-benzyl-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95525331
4-(cyclopropylmethyl)-3-propan-2-yl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepan-5-one
CID 56870343
(3R)-4-[(4-fluorophenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95539488
3-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]propanoic acid
CID 56866045
(3S)-4-(cyclopropylmethyl)-1-[(2,3-difluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95502484
2-[(3S)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide
CID 95455732
(3S)-1-[(3-cyclohexylimidazol-4-yl)methyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95445373
5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 56864121
(3S)-4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95476404
4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56864854
(3R)-4-(cyclopropylmethyl)-1-(6-methylpyridazin-3-yl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95455835
(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-5-one
CID 95399005

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-5-one (CID 95543216) is (3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-5-one is CC(C)[C@H]1CN(Cc2nccn2C(C)C)CCC(=O)N1CC1CC1.
What is the InChIKey of (3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-5-one?
The InChIKey is LWYSKBMHUOOZTN-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H32N4O/c1-14(2)17-12-21(13-18-20-8-10-22(18)15(3)4)9-7-19(24)23(17)11-16-5-6-16/h8,10,14-17H,5-7,9,11-13H2,1-4H3/t17-/m1/s1.
What are the key properties of (3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-5-one?
(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-5-one has a molecular weight of 332.49 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 95543216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).