3-(3H-azepin-7-yl)-1-(4-fluorophenyl)-2-methylpropan-1-one

C16H16FNO — CID 57253137

IUPAC3-(3H-azepin-7-yl)-1-(4-fluorophenyl)-2-methylpropan-1-one
SMILESCC(CC1=CC=CCC=N1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO/c1-12(11-15-5-3-2-4-10-18-15)16(19)13-6-8-14(17)9-7-13/h2-3,5-10,12H,4,11H2,1H3
InChIKeyRMCALYOVHNGBMV-UHFFFAOYSA-N
MW257.31 g/mol
LogP3.95
Rot. Bonds4

About 3-(3H-azepin-7-yl)-1-(4-fluorophenyl)-2-methylpropan-1-one

3-(3H-azepin-7-yl)-1-(4-fluorophenyl)-2-methylpropan-1-one (PubChem CID 57253137) has the molecular formula C16H16FNO and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-(3H-azepin-7-yl)-1-(4-fluorophenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name3-(3H-azepin-7-yl)-1-(4-fluorophenyl)-2-methylpropan-1-one
PubChem CID57253137
Molecular FormulaC16H16FNO
Molecular Weight257.31 g/mol
Exact Mass257.12
IUPAC Name3-(3H-azepin-7-yl)-1-(4-fluorophenyl)-2-methylpropan-1-one
SMILESCC(CC1=CC=CCC=N1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO/c1-12(11-15-5-3-2-4-10-18-15)16(19)13-6-8-14(17)9-7-13/h2-3,5-10,12H,4,11H2,1H3
InChIKeyRMCALYOVHNGBMV-UHFFFAOYSA-N
XLogP3.95
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3H-azepin-7-yl)-1-(4-fluorophenyl)-2-methylpropan-1-one?
The IUPAC name of 3-(3H-azepin-7-yl)-1-(4-fluorophenyl)-2-methylpropan-1-one (CID 57253137) is 3-(3H-azepin-7-yl)-1-(4-fluorophenyl)-2-methylpropan-1-one.
What is the SMILES notation for 3-(3H-azepin-7-yl)-1-(4-fluorophenyl)-2-methylpropan-1-one?
The canonical SMILES for 3-(3H-azepin-7-yl)-1-(4-fluorophenyl)-2-methylpropan-1-one is CC(CC1=CC=CCC=N1)C(=O)c1ccc(F)cc1.
What is the InChIKey of 3-(3H-azepin-7-yl)-1-(4-fluorophenyl)-2-methylpropan-1-one?
The InChIKey is RMCALYOVHNGBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO/c1-12(11-15-5-3-2-4-10-18-15)16(19)13-6-8-14(17)9-7-13/h2-3,5-10,12H,4,11H2,1H3.
What are the key properties of 3-(3H-azepin-7-yl)-1-(4-fluorophenyl)-2-methylpropan-1-one?
3-(3H-azepin-7-yl)-1-(4-fluorophenyl)-2-methylpropan-1-one has a molecular weight of 257.31 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-azepin-7-yl)-1-(4-fluorophenyl)-2-methylpropan-1-one is sourced from PubChem (CID 57253137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).