(3R)-4-benzyl-3-ethyl-1-(1-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one

C19H24N4O2 — CID 95502161

IUPAC(3R)-4-benzyl-3-ethyl-1-(1-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
SMILESCC[C@@H]1CN(C(=O)c2ccn(C)n2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C19H24N4O2/c1-3-16-14-22(19(25)17-9-11-21(2)20-17)12-10-18(24)23(16)13-15-7-5-4-6-8-15/h4-9,11,16H,3,10,12-14H2,1-2H3/t16-/m1/s1
InChIKeyQYQGDSRTJFOGAH-MRXNPFEDSA-N
MW340.43 g/mol
LogP2.07
Rot. Bonds4

About (3R)-4-benzyl-3-ethyl-1-(1-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one

(3R)-4-benzyl-3-ethyl-1-(1-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one (PubChem CID 95502161) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (3R)-4-benzyl-3-ethyl-1-(1-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-4-benzyl-3-ethyl-1-(1-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
PubChem CID95502161
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name(3R)-4-benzyl-3-ethyl-1-(1-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
SMILESCC[C@@H]1CN(C(=O)c2ccn(C)n2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C19H24N4O2/c1-3-16-14-22(19(25)17-9-11-21(2)20-17)12-10-18(24)23(16)13-15-7-5-4-6-8-15/h4-9,11,16H,3,10,12-14H2,1-2H3/t16-/m1/s1
InChIKeyQYQGDSRTJFOGAH-MRXNPFEDSA-N
XLogP2.07
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-3-ethyl-1-(quinoline-2-carbonyl)-1,4-diazepan-5-one
CID 56877971
(3R)-4-benzyl-3-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one
CID 95559121
(3S)-4-benzyl-3-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one
CID 95559122
(3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
CID 95551067
1-(4-aminopyridine-2-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
CID 56863207
4-benzyl-3-ethyl-1-(1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 56874335
4-benzyl-3-ethyl-1-(5-methylpyridine-3-carbonyl)-1,4-diazepan-5-one
CID 56874142
(3S)-4-benzyl-1-(cyclobutanecarbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95402573
4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 56863506
(3S)-4-benzyl-3-ethyl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one
CID 95543224
(3R)-4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 95557958
4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 56878549

Frequently Asked Questions

What is the IUPAC name of (3R)-4-benzyl-3-ethyl-1-(1-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of (3R)-4-benzyl-3-ethyl-1-(1-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one (CID 95502161) is (3R)-4-benzyl-3-ethyl-1-(1-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-4-benzyl-3-ethyl-1-(1-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for (3R)-4-benzyl-3-ethyl-1-(1-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one is CC[C@@H]1CN(C(=O)c2ccn(C)n2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (3R)-4-benzyl-3-ethyl-1-(1-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one?
The InChIKey is QYQGDSRTJFOGAH-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-3-16-14-22(19(25)17-9-11-21(2)20-17)12-10-18(24)23(16)13-15-7-5-4-6-8-15/h4-9,11,16H,3,10,12-14H2,1-2H3/t16-/m1/s1.
What are the key properties of (3R)-4-benzyl-3-ethyl-1-(1-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one?
(3R)-4-benzyl-3-ethyl-1-(1-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one has a molecular weight of 340.43 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-benzyl-3-ethyl-1-(1-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 95502161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).