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

C20H21F2N3O2 — CID 95558637

IUPAC(3R)-4-benzyl-1-(3,5-difluoropyridine-2-carbonyl)-3-ethyl-1,4-diazepan-5-one
SMILESCC[C@@H]1CN(C(=O)c2ncc(F)cc2F)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H21F2N3O2/c1-2-16-13-24(20(27)19-17(22)10-15(21)11-23-19)9-8-18(26)25(16)12-14-6-4-3-5-7-14/h3-7,10-11,16H,2,8-9,12-13H2,1H3/t16-/m1/s1
InChIKeyWJKZBGGFRCRKJM-MRXNPFEDSA-N
MW373.40 g/mol
LogP3.01
Rot. Bonds4

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

(3R)-4-benzyl-1-(3,5-difluoropyridine-2-carbonyl)-3-ethyl-1,4-diazepan-5-one (PubChem CID 95558637) has the molecular formula C20H21F2N3O2 and a molecular weight of 373.40 g/mol. Its IUPAC name is (3R)-4-benzyl-1-(3,5-difluoropyridine-2-carbonyl)-3-ethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-4-benzyl-1-(3,5-difluoropyridine-2-carbonyl)-3-ethyl-1,4-diazepan-5-one
PubChem CID95558637
Molecular FormulaC20H21F2N3O2
Molecular Weight373.40 g/mol
Exact Mass373.16
IUPAC Name(3R)-4-benzyl-1-(3,5-difluoropyridine-2-carbonyl)-3-ethyl-1,4-diazepan-5-one
SMILESCC[C@@H]1CN(C(=O)c2ncc(F)cc2F)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H21F2N3O2/c1-2-16-13-24(20(27)19-17(22)10-15(21)11-23-19)9-8-18(26)25(16)12-14-6-4-3-5-7-14/h3-7,10-11,16H,2,8-9,12-13H2,1H3/t16-/m1/s1
InChIKeyWJKZBGGFRCRKJM-MRXNPFEDSA-N
XLogP3.01
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-benzyl-3-ethyl-1-(5-ethyl-1,3-oxazole-4-carbonyl)-1,4-diazepan-5-one
CID 56878522
4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
CID 56863902
(3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
CID 95551067
(3R)-4-benzyl-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95550865
4-benzyl-3-ethyl-1-(5-methylpyridine-3-carbonyl)-1,4-diazepan-5-one
CID 56874142
(3R)-4-benzyl-3-ethyl-1-(1-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 95502161
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
(3S)-4-benzyl-3-ethyl-1-(3-methyl-1,2-oxazole-5-carbonyl)-1,4-diazepan-5-one
CID 95435607
4-benzyl-1-(3-chloro-2-fluorobenzoyl)-3-ethyl-1,4-diazepan-5-one
CID 56879846
(3S)-4-benzyl-3-ethyl-1-(2-propylpyridine-4-carbonyl)-1,4-diazepan-5-one
CID 95559831
4-benzyl-3-ethyl-1-(3-fluoro-2-methoxybenzoyl)-1,4-diazepan-5-one
CID 56868853

Frequently Asked Questions

What is the IUPAC name of (3R)-4-benzyl-1-(3,5-difluoropyridine-2-carbonyl)-3-ethyl-1,4-diazepan-5-one?
The IUPAC name of (3R)-4-benzyl-1-(3,5-difluoropyridine-2-carbonyl)-3-ethyl-1,4-diazepan-5-one (CID 95558637) is (3R)-4-benzyl-1-(3,5-difluoropyridine-2-carbonyl)-3-ethyl-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-4-benzyl-1-(3,5-difluoropyridine-2-carbonyl)-3-ethyl-1,4-diazepan-5-one?
The canonical SMILES for (3R)-4-benzyl-1-(3,5-difluoropyridine-2-carbonyl)-3-ethyl-1,4-diazepan-5-one is CC[C@@H]1CN(C(=O)c2ncc(F)cc2F)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (3R)-4-benzyl-1-(3,5-difluoropyridine-2-carbonyl)-3-ethyl-1,4-diazepan-5-one?
The InChIKey is WJKZBGGFRCRKJM-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21F2N3O2/c1-2-16-13-24(20(27)19-17(22)10-15(21)11-23-19)9-8-18(26)25(16)12-14-6-4-3-5-7-14/h3-7,10-11,16H,2,8-9,12-13H2,1H3/t16-/m1/s1.
What are the key properties of (3R)-4-benzyl-1-(3,5-difluoropyridine-2-carbonyl)-3-ethyl-1,4-diazepan-5-one?
(3R)-4-benzyl-1-(3,5-difluoropyridine-2-carbonyl)-3-ethyl-1,4-diazepan-5-one has a molecular weight of 373.40 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-benzyl-1-(3,5-difluoropyridine-2-carbonyl)-3-ethyl-1,4-diazepan-5-one is sourced from PubChem (CID 95558637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).