1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-[2-(trifluoromethyl)phenyl]octan-4-one

C32H41F3N2O — CID 123557455

IUPAC1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-[2-(trifluoromethyl)phenyl]octan-4-one
SMILESO=C(CCCCc1ccccc1C(F)(F)F)CCCC1CCCC(Cc2ncnc3c2C=CCC3)CCC1
InChIInChI=1S/C32H41F3N2O/c33-32(34,35)29-20-5-2-16-26(29)15-1-3-17-27(38)18-9-12-24-10-7-13-25(14-8-11-24)22-31-28-19-4-6-21-30(28)36-23-37-31/h2,4-5,16,19-20,23-25H,1,3,6-15,17-18,21-22H2
InChIKeyZTZZJHQMKJYGMC-UHFFFAOYSA-N
MW526.69 g/mol
LogP8.74
Rot. Bonds11

About 1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-[2-(trifluoromethyl)phenyl]octan-4-one

1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-[2-(trifluoromethyl)phenyl]octan-4-one (PubChem CID 123557455) has the molecular formula C32H41F3N2O and a molecular weight of 526.69 g/mol. Its IUPAC name is 1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-[2-(trifluoromethyl)phenyl]octan-4-one.

Molecular Properties

Compound Name1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-[2-(trifluoromethyl)phenyl]octan-4-one
PubChem CID123557455
Molecular FormulaC32H41F3N2O
Molecular Weight526.69 g/mol
Exact Mass526.32
IUPAC Name1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-[2-(trifluoromethyl)phenyl]octan-4-one
SMILESO=C(CCCCc1ccccc1C(F)(F)F)CCCC1CCCC(Cc2ncnc3c2C=CCC3)CCC1
InChIInChI=1S/C32H41F3N2O/c33-32(34,35)29-20-5-2-16-26(29)15-1-3-17-27(38)18-9-12-24-10-7-13-25(14-8-11-24)22-31-28-19-4-6-21-30(28)36-23-37-31/h2,4-5,16,19-20,23-25H,1,3,6-15,17-18,21-22H2
InChIKeyZTZZJHQMKJYGMC-UHFFFAOYSA-N
XLogP8.74
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 58.74
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-[2-(trifluoromethyl)phenyl]octan-4-one?
The IUPAC name of 1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-[2-(trifluoromethyl)phenyl]octan-4-one (CID 123557455) is 1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-[2-(trifluoromethyl)phenyl]octan-4-one.
What is the SMILES notation for 1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-[2-(trifluoromethyl)phenyl]octan-4-one?
The canonical SMILES for 1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-[2-(trifluoromethyl)phenyl]octan-4-one is O=C(CCCCc1ccccc1C(F)(F)F)CCCC1CCCC(Cc2ncnc3c2C=CCC3)CCC1.
What is the InChIKey of 1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-[2-(trifluoromethyl)phenyl]octan-4-one?
The InChIKey is ZTZZJHQMKJYGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F3N2O/c33-32(34,35)29-20-5-2-16-26(29)15-1-3-17-27(38)18-9-12-24-10-7-13-25(14-8-11-24)22-31-28-19-4-6-21-30(28)36-23-37-31/h2,4-5,16,19-20,23-25H,1,3,6-15,17-18,21-22H2.
What are the key properties of 1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-[2-(trifluoromethyl)phenyl]octan-4-one?
1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-[2-(trifluoromethyl)phenyl]octan-4-one has a molecular weight of 526.69 g/mol, XLogP of 8.74, 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-[2-(trifluoromethyl)phenyl]octan-4-one is sourced from PubChem (CID 123557455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).