6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-3-propa-1,2-dienylazepan-2-one

C15H17F2NO — CID 163638590

IUPAC6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-3-propa-1,2-dienylazepan-2-one
SMILESC=C=CC1CCC(C2CC=CC(F)=C2F)CNC1=O
InChIInChI=1S/C15H17F2NO/c1-2-4-10-7-8-11(9-18-15(10)19)12-5-3-6-13(16)14(12)17/h3-4,6,10-12H,1,5,7-9H2,(H,18,19)
InChIKeyICHZUUDZBMGVTC-UHFFFAOYSA-N
MW265.30 g/mol
LogP3.20
Rot. Bonds2

About 6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-3-propa-1,2-dienylazepan-2-one

6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-3-propa-1,2-dienylazepan-2-one (PubChem CID 163638590) has the molecular formula C15H17F2NO and a molecular weight of 265.30 g/mol. Its IUPAC name is 6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-3-propa-1,2-dienylazepan-2-one.

Molecular Properties

Compound Name6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-3-propa-1,2-dienylazepan-2-one
PubChem CID163638590
Molecular FormulaC15H17F2NO
Molecular Weight265.30 g/mol
Exact Mass265.13
IUPAC Name6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-3-propa-1,2-dienylazepan-2-one
SMILESC=C=CC1CCC(C2CC=CC(F)=C2F)CNC1=O
InChIInChI=1S/C15H17F2NO/c1-2-4-10-7-8-11(9-18-15(10)19)12-5-3-6-13(16)14(12)17/h3-4,6,10-12H,1,5,7-9H2,(H,18,19)
InChIKeyICHZUUDZBMGVTC-UHFFFAOYSA-N
XLogP3.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-3-propa-1,2-dienylazepan-2-one?
The IUPAC name of 6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-3-propa-1,2-dienylazepan-2-one (CID 163638590) is 6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-3-propa-1,2-dienylazepan-2-one.
What is the SMILES notation for 6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-3-propa-1,2-dienylazepan-2-one?
The canonical SMILES for 6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-3-propa-1,2-dienylazepan-2-one is C=C=CC1CCC(C2CC=CC(F)=C2F)CNC1=O.
What is the InChIKey of 6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-3-propa-1,2-dienylazepan-2-one?
The InChIKey is ICHZUUDZBMGVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO/c1-2-4-10-7-8-11(9-18-15(10)19)12-5-3-6-13(16)14(12)17/h3-4,6,10-12H,1,5,7-9H2,(H,18,19).
What are the key properties of 6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-3-propa-1,2-dienylazepan-2-one?
6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-3-propa-1,2-dienylazepan-2-one has a molecular weight of 265.30 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-3-propa-1,2-dienylazepan-2-one is sourced from PubChem (CID 163638590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).