[2-(3-fluorophenyl)-4-methyl-1-azaspiro[4.5]deca-1,3-dien-3-yl]-phenylmethanone

C23H22FNO — CID 138964805

IUPAC[2-(3-fluorophenyl)-4-methyl-1-azaspiro[4.5]deca-1,3-dien-3-yl]-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)C(c2cccc(F)c2)=NC12CCCCC2
InChIInChI=1S/C23H22FNO/c1-16-20(22(26)17-9-4-2-5-10-17)21(18-11-8-12-19(24)15-18)25-23(16)13-6-3-7-14-23/h2,4-5,8-12,15H,3,6-7,13-14H2,1H3
InChIKeyJTVSXJSULZINNY-UHFFFAOYSA-N
MW347.43 g/mol
LogP5.53
Rot. Bonds3

About [2-(3-fluorophenyl)-4-methyl-1-azaspiro[4.5]deca-1,3-dien-3-yl]-phenylmethanone

[2-(3-fluorophenyl)-4-methyl-1-azaspiro[4.5]deca-1,3-dien-3-yl]-phenylmethanone (PubChem CID 138964805) has the molecular formula C23H22FNO and a molecular weight of 347.43 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-4-methyl-1-azaspiro[4.5]deca-1,3-dien-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-(3-fluorophenyl)-4-methyl-1-azaspiro[4.5]deca-1,3-dien-3-yl]-phenylmethanone
PubChem CID138964805
Molecular FormulaC23H22FNO
Molecular Weight347.43 g/mol
Exact Mass347.17
IUPAC Name[2-(3-fluorophenyl)-4-methyl-1-azaspiro[4.5]deca-1,3-dien-3-yl]-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)C(c2cccc(F)c2)=NC12CCCCC2
InChIInChI=1S/C23H22FNO/c1-16-20(22(26)17-9-4-2-5-10-17)21(18-11-8-12-19(24)15-18)25-23(16)13-6-3-7-14-23/h2,4-5,8-12,15H,3,6-7,13-14H2,1H3
InChIKeyJTVSXJSULZINNY-UHFFFAOYSA-N
XLogP5.53
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.43
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)-4-methyl-1-azaspiro[4.5]deca-1,3-dien-3-yl]-phenylmethanone?
The IUPAC name of [2-(3-fluorophenyl)-4-methyl-1-azaspiro[4.5]deca-1,3-dien-3-yl]-phenylmethanone (CID 138964805) is [2-(3-fluorophenyl)-4-methyl-1-azaspiro[4.5]deca-1,3-dien-3-yl]-phenylmethanone.
What is the SMILES notation for [2-(3-fluorophenyl)-4-methyl-1-azaspiro[4.5]deca-1,3-dien-3-yl]-phenylmethanone?
The canonical SMILES for [2-(3-fluorophenyl)-4-methyl-1-azaspiro[4.5]deca-1,3-dien-3-yl]-phenylmethanone is CC1=C(C(=O)c2ccccc2)C(c2cccc(F)c2)=NC12CCCCC2.
What is the InChIKey of [2-(3-fluorophenyl)-4-methyl-1-azaspiro[4.5]deca-1,3-dien-3-yl]-phenylmethanone?
The InChIKey is JTVSXJSULZINNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO/c1-16-20(22(26)17-9-4-2-5-10-17)21(18-11-8-12-19(24)15-18)25-23(16)13-6-3-7-14-23/h2,4-5,8-12,15H,3,6-7,13-14H2,1H3.
What are the key properties of [2-(3-fluorophenyl)-4-methyl-1-azaspiro[4.5]deca-1,3-dien-3-yl]-phenylmethanone?
[2-(3-fluorophenyl)-4-methyl-1-azaspiro[4.5]deca-1,3-dien-3-yl]-phenylmethanone has a molecular weight of 347.43 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)-4-methyl-1-azaspiro[4.5]deca-1,3-dien-3-yl]-phenylmethanone is sourced from PubChem (CID 138964805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).