(3S)-4-benzyl-3-ethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one

C19H26N4O — CID 95555143

IUPAC(3S)-4-benzyl-3-ethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
SMILESCC[C@H]1CN(Cc2cnn(C)c2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C19H26N4O/c1-3-18-15-22(13-17-11-20-21(2)12-17)10-9-19(24)23(18)14-16-7-5-4-6-8-16/h4-8,11-12,18H,3,9-10,13-15H2,1-2H3/t18-/m0/s1
InChIKeyZIOIBGRGKJDGGS-SFHVURJKSA-N
MW326.44 g/mol
LogP2.43
Rot. Bonds5

About (3S)-4-benzyl-3-ethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one

(3S)-4-benzyl-3-ethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one (PubChem CID 95555143) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is (3S)-4-benzyl-3-ethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3S)-4-benzyl-3-ethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
PubChem CID95555143
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name(3S)-4-benzyl-3-ethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
SMILESCC[C@H]1CN(Cc2cnn(C)c2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C19H26N4O/c1-3-18-15-22(13-17-11-20-21(2)12-17)10-9-19(24)23(18)14-16-7-5-4-6-8-16/h4-8,11-12,18H,3,9-10,13-15H2,1-2H3/t18-/m0/s1
InChIKeyZIOIBGRGKJDGGS-SFHVURJKSA-N
XLogP2.43
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
CID 56875104
4-benzyl-3-ethyl-1-[3-(4-methylpyrazol-1-yl)propyl]-1,4-diazepan-5-one
CID 56869740
4-benzyl-3-ethyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-5-one
CID 56866352
4-benzyl-3-ethyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepan-5-one
CID 56868649
3-[[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
CID 95552289
4-benzyl-3-ethyl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one
CID 56862102
4-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56875684
(3R)-4-benzyl-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-ethyl-1,4-diazepan-5-one
CID 95402715
2-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 95444816
(3S)-4-benzyl-3-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)-1,4-diazepan-5-one
CID 95556771
(3R)-4-benzyl-3-ethyl-1-(1-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 95502161
4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3-ethyl-1,4-diazepan-5-one
CID 56863961

Frequently Asked Questions

What is the IUPAC name of (3S)-4-benzyl-3-ethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (3S)-4-benzyl-3-ethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one (CID 95555143) is (3S)-4-benzyl-3-ethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (3S)-4-benzyl-3-ethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (3S)-4-benzyl-3-ethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one is CC[C@H]1CN(Cc2cnn(C)c2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (3S)-4-benzyl-3-ethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one?
The InChIKey is ZIOIBGRGKJDGGS-SFHVURJKSA-N. The full InChI is InChI=1S/C19H26N4O/c1-3-18-15-22(13-17-11-20-21(2)12-17)10-9-19(24)23(18)14-16-7-5-4-6-8-16/h4-8,11-12,18H,3,9-10,13-15H2,1-2H3/t18-/m0/s1.
What are the key properties of (3S)-4-benzyl-3-ethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one?
(3S)-4-benzyl-3-ethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one has a molecular weight of 326.44 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-benzyl-3-ethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 95555143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).