1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-(3-fluoro-2-methylphenyl)octan-4-one

C32H43FN2O — CID 123673940

IUPAC1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-(3-fluoro-2-methylphenyl)octan-4-one
SMILESCc1c(F)cccc1CCCCC(=O)CCCC1CCCC(Cc2ncnc3c2C=CCC3)CCC1
InChIInChI=1S/C32H43FN2O/c1-24-27(16-9-20-30(24)33)15-2-3-17-28(36)18-8-12-25-10-6-13-26(14-7-11-25)22-32-29-19-4-5-21-31(29)34-23-35-32/h4,9,16,19-20,23,25-26H,2-3,5-8,10-15,17-18,21-22H2,1H3
InChIKeyPUYSDHLUCBWFKG-UHFFFAOYSA-N
MW490.71 g/mol
LogP8.17
Rot. Bonds11

About 1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-(3-fluoro-2-methylphenyl)octan-4-one

1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-(3-fluoro-2-methylphenyl)octan-4-one (PubChem CID 123673940) has the molecular formula C32H43FN2O and a molecular weight of 490.71 g/mol. Its IUPAC name is 1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-(3-fluoro-2-methylphenyl)octan-4-one.

Molecular Properties

Compound Name1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-(3-fluoro-2-methylphenyl)octan-4-one
PubChem CID123673940
Molecular FormulaC32H43FN2O
Molecular Weight490.71 g/mol
Exact Mass490.34
IUPAC Name1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-(3-fluoro-2-methylphenyl)octan-4-one
SMILESCc1c(F)cccc1CCCCC(=O)CCCC1CCCC(Cc2ncnc3c2C=CCC3)CCC1
InChIInChI=1S/C32H43FN2O/c1-24-27(16-9-20-30(24)33)15-2-3-17-28(36)18-8-12-25-10-6-13-26(14-7-11-25)22-32-29-19-4-5-21-31(29)34-23-35-32/h4,9,16,19-20,23,25-26H,2-3,5-8,10-15,17-18,21-22H2,1H3
InChIKeyPUYSDHLUCBWFKG-UHFFFAOYSA-N
XLogP8.17
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.71
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-(3-fluoro-2-methylphenyl)octan-4-one?
The IUPAC name of 1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-(3-fluoro-2-methylphenyl)octan-4-one (CID 123673940) is 1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-(3-fluoro-2-methylphenyl)octan-4-one.
What is the SMILES notation for 1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-(3-fluoro-2-methylphenyl)octan-4-one?
The canonical SMILES for 1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-(3-fluoro-2-methylphenyl)octan-4-one is Cc1c(F)cccc1CCCCC(=O)CCCC1CCCC(Cc2ncnc3c2C=CCC3)CCC1.
What is the InChIKey of 1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-(3-fluoro-2-methylphenyl)octan-4-one?
The InChIKey is PUYSDHLUCBWFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43FN2O/c1-24-27(16-9-20-30(24)33)15-2-3-17-28(36)18-8-12-25-10-6-13-26(14-7-11-25)22-32-29-19-4-5-21-31(29)34-23-35-32/h4,9,16,19-20,23,25-26H,2-3,5-8,10-15,17-18,21-22H2,1H3.
What are the key properties of 1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-(3-fluoro-2-methylphenyl)octan-4-one?
1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-(3-fluoro-2-methylphenyl)octan-4-one has a molecular weight of 490.71 g/mol, XLogP of 8.17, 11 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-ylmethyl)cyclooctyl]-8-(3-fluoro-2-methylphenyl)octan-4-one is sourced from PubChem (CID 123673940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).