1-(4-fluorocyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-azepin-7-one

C12H14FNO — CID 123640447

IUPAC1-(4-fluorocyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-azepin-7-one
SMILESO=C1C=CCCCN1C1C=CC(F)=CC1
InChIInChI=1S/C12H14FNO/c13-10-5-7-11(8-6-10)14-9-3-1-2-4-12(14)15/h2,4-7,11H,1,3,8-9H2
InChIKeyJPCLKRPSVHUBLF-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.35
Rot. Bonds1

About 1-(4-fluorocyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-azepin-7-one

1-(4-fluorocyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-azepin-7-one (PubChem CID 123640447) has the molecular formula C12H14FNO and a molecular weight of 207.25 g/mol. Its IUPAC name is 1-(4-fluorocyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name1-(4-fluorocyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-azepin-7-one
PubChem CID123640447
Molecular FormulaC12H14FNO
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Name1-(4-fluorocyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-azepin-7-one
SMILESO=C1C=CCCCN1C1C=CC(F)=CC1
InChIInChI=1S/C12H14FNO/c13-10-5-7-11(8-6-10)14-9-3-1-2-4-12(14)15/h2,4-7,11H,1,3,8-9H2
InChIKeyJPCLKRPSVHUBLF-UHFFFAOYSA-N
XLogP2.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorocyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-azepin-7-one?
The IUPAC name of 1-(4-fluorocyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-azepin-7-one (CID 123640447) is 1-(4-fluorocyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-azepin-7-one.
What is the SMILES notation for 1-(4-fluorocyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-azepin-7-one?
The canonical SMILES for 1-(4-fluorocyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-azepin-7-one is O=C1C=CCCCN1C1C=CC(F)=CC1.
What is the InChIKey of 1-(4-fluorocyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-azepin-7-one?
The InChIKey is JPCLKRPSVHUBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO/c13-10-5-7-11(8-6-10)14-9-3-1-2-4-12(14)15/h2,4-7,11H,1,3,8-9H2.
What are the key properties of 1-(4-fluorocyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-azepin-7-one?
1-(4-fluorocyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-azepin-7-one has a molecular weight of 207.25 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorocyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-azepin-7-one is sourced from PubChem (CID 123640447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).