1-[5-(7,8-dihydroquinazolin-4-yl)cyclooctyl]-8-(3-fluorophenyl)octan-4-one

C30H39FN2O — CID 123798119

IUPAC1-[5-(7,8-dihydroquinazolin-4-yl)cyclooctyl]-8-(3-fluorophenyl)octan-4-one
SMILESO=C(CCCCc1cccc(F)c1)CCCC1CCCC(c2ncnc3c2C=CCC3)CCC1
InChIInChI=1S/C30H39FN2O/c31-26-16-7-13-24(21-26)9-1-2-17-27(34)18-8-12-23-10-5-14-25(15-6-11-23)30-28-19-3-4-20-29(28)32-22-33-30/h3,7,13,16,19,21-23,25H,1-2,4-6,8-12,14-15,17-18,20H2
InChIKeyXAHCRLPNBMDECI-UHFFFAOYSA-N
MW462.65 g/mol
LogP7.78
Rot. Bonds10

About 1-[5-(7,8-dihydroquinazolin-4-yl)cyclooctyl]-8-(3-fluorophenyl)octan-4-one

1-[5-(7,8-dihydroquinazolin-4-yl)cyclooctyl]-8-(3-fluorophenyl)octan-4-one (PubChem CID 123798119) has the molecular formula C30H39FN2O and a molecular weight of 462.65 g/mol. Its IUPAC name is 1-[5-(7,8-dihydroquinazolin-4-yl)cyclooctyl]-8-(3-fluorophenyl)octan-4-one.

Molecular Properties

Compound Name1-[5-(7,8-dihydroquinazolin-4-yl)cyclooctyl]-8-(3-fluorophenyl)octan-4-one
PubChem CID123798119
Molecular FormulaC30H39FN2O
Molecular Weight462.65 g/mol
Exact Mass462.30
IUPAC Name1-[5-(7,8-dihydroquinazolin-4-yl)cyclooctyl]-8-(3-fluorophenyl)octan-4-one
SMILESO=C(CCCCc1cccc(F)c1)CCCC1CCCC(c2ncnc3c2C=CCC3)CCC1
InChIInChI=1S/C30H39FN2O/c31-26-16-7-13-24(21-26)9-1-2-17-27(34)18-8-12-23-10-5-14-25(15-6-11-23)30-28-19-3-4-20-29(28)32-22-33-30/h3,7,13,16,19,21-23,25H,1-2,4-6,8-12,14-15,17-18,20H2
InChIKeyXAHCRLPNBMDECI-UHFFFAOYSA-N
XLogP7.78
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.65
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[5-(7,8-dihydroquinazolin-4-yl)cyclooctyl]-8-(3-fluorophenyl)octan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(7,8-dihydroquinazolin-4-yl)cyclooctyl]-8-(3-fluorophenyl)octan-4-one?
The IUPAC name of 1-[5-(7,8-dihydroquinazolin-4-yl)cyclooctyl]-8-(3-fluorophenyl)octan-4-one (CID 123798119) is 1-[5-(7,8-dihydroquinazolin-4-yl)cyclooctyl]-8-(3-fluorophenyl)octan-4-one.
What is the SMILES notation for 1-[5-(7,8-dihydroquinazolin-4-yl)cyclooctyl]-8-(3-fluorophenyl)octan-4-one?
The canonical SMILES for 1-[5-(7,8-dihydroquinazolin-4-yl)cyclooctyl]-8-(3-fluorophenyl)octan-4-one is O=C(CCCCc1cccc(F)c1)CCCC1CCCC(c2ncnc3c2C=CCC3)CCC1.
What is the InChIKey of 1-[5-(7,8-dihydroquinazolin-4-yl)cyclooctyl]-8-(3-fluorophenyl)octan-4-one?
The InChIKey is XAHCRLPNBMDECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN2O/c31-26-16-7-13-24(21-26)9-1-2-17-27(34)18-8-12-23-10-5-14-25(15-6-11-23)30-28-19-3-4-20-29(28)32-22-33-30/h3,7,13,16,19,21-23,25H,1-2,4-6,8-12,14-15,17-18,20H2.
What are the key properties of 1-[5-(7,8-dihydroquinazolin-4-yl)cyclooctyl]-8-(3-fluorophenyl)octan-4-one?
1-[5-(7,8-dihydroquinazolin-4-yl)cyclooctyl]-8-(3-fluorophenyl)octan-4-one has a molecular weight of 462.65 g/mol, XLogP of 7.78, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(7,8-dihydroquinazolin-4-yl)cyclooctyl]-8-(3-fluorophenyl)octan-4-one is sourced from PubChem (CID 123798119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).