(3R)-4-benzyl-3-ethyl-1-(2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-5-one

C20H23N3O3 — CID 95559006

IUPAC(3R)-4-benzyl-3-ethyl-1-(2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-5-one
SMILESCC[C@@H]1CN(C(=O)c2ccc[nH]c2=O)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H23N3O3/c1-2-16-14-22(20(26)17-9-6-11-21-19(17)25)12-10-18(24)23(16)13-15-7-4-3-5-8-15/h3-9,11,16H,2,10,12-14H2,1H3,(H,21,25)/t16-/m1/s1
InChIKeyBCDXMOMIXNFKDQ-MRXNPFEDSA-N
MW353.42 g/mol
LogP2.03
Rot. Bonds4

About (3R)-4-benzyl-3-ethyl-1-(2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-5-one

(3R)-4-benzyl-3-ethyl-1-(2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-5-one (PubChem CID 95559006) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is (3R)-4-benzyl-3-ethyl-1-(2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-4-benzyl-3-ethyl-1-(2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-5-one
PubChem CID95559006
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name(3R)-4-benzyl-3-ethyl-1-(2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-5-one
SMILESCC[C@@H]1CN(C(=O)c2ccc[nH]c2=O)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H23N3O3/c1-2-16-14-22(20(26)17-9-6-11-21-19(17)25)12-10-18(24)23(16)13-15-7-4-3-5-8-15/h3-9,11,16H,2,10,12-14H2,1H3,(H,21,25)/t16-/m1/s1
InChIKeyBCDXMOMIXNFKDQ-MRXNPFEDSA-N
XLogP2.03
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-4-benzyl-3-ethyl-1-(2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-5-one with MolForge

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Related Compounds

4-benzyl-3-ethyl-1-(1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 56874335
4-benzyl-3-ethyl-1-(2-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one
CID 56879731
4-benzyl-1-(3-chloro-2-fluorobenzoyl)-3-ethyl-1,4-diazepan-5-one
CID 56879846
4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 56863506
(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
4-benzyl-3-ethyl-1-(1H-indole-6-carbonyl)-1,4-diazepan-5-one
CID 56863684
4-benzyl-3-ethyl-1-(3-fluoro-2-methoxybenzoyl)-1,4-diazepan-5-one
CID 56868853
4-benzyl-3-ethyl-1-(quinoline-8-carbonyl)-1,4-diazepan-5-one
CID 56881216
(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-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one
CID 95559121
4-benzyl-3-ethyl-1-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-5-one
CID 56873090

Frequently Asked Questions

What is the IUPAC name of (3R)-4-benzyl-3-ethyl-1-(2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of (3R)-4-benzyl-3-ethyl-1-(2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-5-one (CID 95559006) is (3R)-4-benzyl-3-ethyl-1-(2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-4-benzyl-3-ethyl-1-(2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for (3R)-4-benzyl-3-ethyl-1-(2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-5-one is CC[C@@H]1CN(C(=O)c2ccc[nH]c2=O)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (3R)-4-benzyl-3-ethyl-1-(2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-5-one?
The InChIKey is BCDXMOMIXNFKDQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-2-16-14-22(20(26)17-9-6-11-21-19(17)25)12-10-18(24)23(16)13-15-7-4-3-5-8-15/h3-9,11,16H,2,10,12-14H2,1H3,(H,21,25)/t16-/m1/s1.
What are the key properties of (3R)-4-benzyl-3-ethyl-1-(2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-5-one?
(3R)-4-benzyl-3-ethyl-1-(2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-5-one has a molecular weight of 353.42 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-benzyl-3-ethyl-1-(2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 95559006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).