4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one

C12H16FN2O+ — CID 7447150

IUPAC4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one
SMILESO=C1CC[NH2+]CCN1Cc1cccc(F)c1
InChIInChI=1S/C12H15FN2O/c13-11-3-1-2-10(8-11)9-15-7-6-14-5-4-12(15)16/h1-3,8,14H,4-7,9H2/p+1
InChIKeyHCGHYJUSFLXCJH-UHFFFAOYSA-O
MW223.27 g/mol
LogP0.12
Rot. Bonds2

About 4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one

4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one (PubChem CID 7447150) has the molecular formula C12H16FN2O+ and a molecular weight of 223.27 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one
PubChem CID7447150
Molecular FormulaC12H16FN2O+
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one
SMILESO=C1CC[NH2+]CCN1Cc1cccc(F)c1
InChIInChI=1S/C12H15FN2O/c13-11-3-1-2-10(8-11)9-15-7-6-14-5-4-12(15)16/h1-3,8,14H,4-7,9H2/p+1
InChIKeyHCGHYJUSFLXCJH-UHFFFAOYSA-O
XLogP0.12
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(3-fluorophenyl)methyl]aziridin-2-one
CID 88919956
4-[(3-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 26327517
4-[(3-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)-1,4-diazepan-5-one
CID 26342463
1-(2-chloro-3-phenylprop-2-enyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
CID 74587959
1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
CID 42371584
1-[[3-(bromomethyl)phenyl]methyl]pyrrolidin-2-one
CID 164596581
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111285443
1-[(4-fluorophenyl)methyl]azetidin-2-one
CID 175277158
4-[(3-fluorophenyl)methyl]-1-(2-methoxy-2-phenylacetyl)-1,4-diazepan-5-one
CID 45182359
1-[(3-bromophenyl)methyl]pyrrolidin-2-one
CID 61414137
(3S)-N-cyclopropyl-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 42193496
(5R)-1-[(3-fluorophenyl)methyl]-5-(1,2-oxazolidine-2-carbonyl)piperidin-2-one
CID 25375387

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one (CID 7447150) is 4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one is O=C1CC[NH2+]CCN1Cc1cccc(F)c1.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one?
The InChIKey is HCGHYJUSFLXCJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15FN2O/c13-11-3-1-2-10(8-11)9-15-7-6-14-5-4-12(15)16/h1-3,8,14H,4-7,9H2/p+1.
What are the key properties of 4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one?
4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one has a molecular weight of 223.27 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one is sourced from PubChem (CID 7447150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).