1-[(3,4-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one

C14H18F2N2O — CID 42366284

IUPAC1-[(3,4-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one
SMILESCCN1CCN(Cc2ccc(F)c(F)c2)CCC1=O
InChIInChI=1S/C14H18F2N2O/c1-2-18-8-7-17(6-5-14(18)19)10-11-3-4-12(15)13(16)9-11/h3-4,9H,2,5-8,10H2,1H3
InChIKeyCDDOBLGNHQGRHY-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.02
Rot. Bonds3

About 1-[(3,4-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one

1-[(3,4-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one (PubChem CID 42366284) has the molecular formula C14H18F2N2O and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one
PubChem CID42366284
Molecular FormulaC14H18F2N2O
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name1-[(3,4-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one
SMILESCCN1CCN(Cc2ccc(F)c(F)c2)CCC1=O
InChIInChI=1S/C14H18F2N2O/c1-2-18-8-7-17(6-5-14(18)19)10-11-3-4-12(15)13(16)9-11/h3-4,9H,2,5-8,10H2,1H3
InChIKeyCDDOBLGNHQGRHY-UHFFFAOYSA-N
XLogP2.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,6-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one
CID 42383329
1-[(3,5-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one
CID 24733239
2-[(3,4-difluorophenyl)methyl]-8-ethyl-2,8-diazaspiro[4.5]decan-3-one
CID 70728701
4-ethyl-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one
CID 118757642
1-ethyl-4-[(3-fluoro-4-methylphenyl)methyl]piperazine
CID 122520466
1-[(3,4-difluorophenyl)methyl]piperidine-2,4-dione
CID 79515942
1-[(3-methoxyphenyl)methyl]-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one
CID 24733208
1-[(3,5-difluorophenyl)methyl]-4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-5-one
CID 24733242
7-[(3,4-difluorophenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 42367633
4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroaniline
CID 63188373
3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 65053964
2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061399

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one (CID 42366284) is 1-[(3,4-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one is CCN1CCN(Cc2ccc(F)c(F)c2)CCC1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one?
The InChIKey is CDDOBLGNHQGRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O/c1-2-18-8-7-17(6-5-14(18)19)10-11-3-4-12(15)13(16)9-11/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one?
1-[(3,4-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one has a molecular weight of 268.31 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one is sourced from PubChem (CID 42366284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).