4-benzyl-3-ethyl-1-(quinoline-2-carbonyl)-1,4-diazepan-5-one

C24H25N3O2 — CID 56877971

IUPAC4-benzyl-3-ethyl-1-(quinoline-2-carbonyl)-1,4-diazepan-5-one
SMILESCCC1CN(C(=O)c2ccc3ccccc3n2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C24H25N3O2/c1-2-20-17-26(15-14-23(28)27(20)16-18-8-4-3-5-9-18)24(29)22-13-12-19-10-6-7-11-21(19)25-22/h3-13,20H,2,14-17H2,1H3
InChIKeyHUVWIQFDJJIUAE-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.89
Rot. Bonds4

About 4-benzyl-3-ethyl-1-(quinoline-2-carbonyl)-1,4-diazepan-5-one

4-benzyl-3-ethyl-1-(quinoline-2-carbonyl)-1,4-diazepan-5-one (PubChem CID 56877971) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-benzyl-3-ethyl-1-(quinoline-2-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-benzyl-3-ethyl-1-(quinoline-2-carbonyl)-1,4-diazepan-5-one
PubChem CID56877971
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name4-benzyl-3-ethyl-1-(quinoline-2-carbonyl)-1,4-diazepan-5-one
SMILESCCC1CN(C(=O)c2ccc3ccccc3n2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C24H25N3O2/c1-2-20-17-26(15-14-23(28)27(20)16-18-8-4-3-5-9-18)24(29)22-13-12-19-10-6-7-11-21(19)25-22/h3-13,20H,2,14-17H2,1H3
InChIKeyHUVWIQFDJJIUAE-UHFFFAOYSA-N
XLogP3.89
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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-(1-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 95502161
1-(2,1-benzoxazole-3-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
CID 56878010
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-(quinoline-8-carbonyl)-1,4-diazepan-5-one
CID 56881216
(3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
CID 95551067
4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 56863506
4-benzyl-3-ethyl-1-(1H-indole-6-carbonyl)-1,4-diazepan-5-one
CID 56863684
(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 4-benzyl-3-ethyl-1-(quinoline-2-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 4-benzyl-3-ethyl-1-(quinoline-2-carbonyl)-1,4-diazepan-5-one (CID 56877971) is 4-benzyl-3-ethyl-1-(quinoline-2-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-benzyl-3-ethyl-1-(quinoline-2-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-benzyl-3-ethyl-1-(quinoline-2-carbonyl)-1,4-diazepan-5-one is CCC1CN(C(=O)c2ccc3ccccc3n2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-ethyl-1-(quinoline-2-carbonyl)-1,4-diazepan-5-one?
The InChIKey is HUVWIQFDJJIUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-2-20-17-26(15-14-23(28)27(20)16-18-8-4-3-5-9-18)24(29)22-13-12-19-10-6-7-11-21(19)25-22/h3-13,20H,2,14-17H2,1H3.
What are the key properties of 4-benzyl-3-ethyl-1-(quinoline-2-carbonyl)-1,4-diazepan-5-one?
4-benzyl-3-ethyl-1-(quinoline-2-carbonyl)-1,4-diazepan-5-one has a molecular weight of 387.48 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-ethyl-1-(quinoline-2-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 56877971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).