1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-5-one

C13H18FN3O — CID 63002654

IUPAC1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-5-one
SMILESNCc1ccc(F)c(CN2CCNC(=O)CC2)c1
InChIInChI=1S/C13H18FN3O/c14-12-2-1-10(8-15)7-11(12)9-17-5-3-13(18)16-4-6-17/h1-2,7H,3-6,8-9,15H2,(H,16,18)
InChIKeyRAENIZSLCGWEEH-UHFFFAOYSA-N
MW251.30 g/mol
LogP0.61
Rot. Bonds3

About 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-5-one

1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-5-one (PubChem CID 63002654) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-5-one
PubChem CID63002654
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-5-one
SMILESNCc1ccc(F)c(CN2CCNC(=O)CC2)c1
InChIInChI=1S/C13H18FN3O/c14-12-2-1-10(8-15)7-11(12)9-17-5-3-13(18)16-4-6-17/h1-2,7H,3-6,8-9,15H2,(H,16,18)
InChIKeyRAENIZSLCGWEEH-UHFFFAOYSA-N
XLogP0.61
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-2-one
CID 65361334
[4-fluoro-3-(piperidin-1-ylmethyl)phenyl]methanamine
CID 18071220
1-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 55134887
3-fluoro-4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 55135273
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1,4-diazepan-5-one
CID 106785491
[4-fluoro-3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methanamine
CID 114489692
1-[4-(aminomethyl)-2,6-difluorophenyl]-1,4-diazepan-5-one
CID 63077166
1-[[5-(aminomethyl)-2-fluorophenyl]methyl]pyrrolidin-3-ol
CID 62943367
1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-methylpiperidine-4-carboxamide
CID 43576079
1-[4-(aminomethyl)-2-bromophenyl]-1,4-diazepan-5-one
CID 82795326
1-[(5-fluoro-2-pyridinyl)methyl]-1,4-diazepan-5-one
CID 126774479
1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-5-(trifluoromethyl)pyridin-2-one
CID 63279493

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-5-one (CID 63002654) is 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-5-one is NCc1ccc(F)c(CN2CCNC(=O)CC2)c1.
What is the InChIKey of 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is RAENIZSLCGWEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c14-12-2-1-10(8-15)7-11(12)9-17-5-3-13(18)16-4-6-17/h1-2,7H,3-6,8-9,15H2,(H,16,18).
What are the key properties of 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-5-one?
1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 251.30 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 63002654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).