1-(3,4-difluorophenyl)-7-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]heptan-4-one

C30H38F2N2O — CID 123750790

IUPAC1-(3,4-difluorophenyl)-7-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]heptan-4-one
SMILESO=C(CCCc1ccc(F)c(F)c1)CCCC1CCCC(Cc2ncnc3c2C=CCC3)CCC1
InChIInChI=1S/C30H38F2N2O/c31-27-18-17-24(19-28(27)32)12-6-14-25(35)13-5-9-22-7-3-10-23(11-4-8-22)20-30-26-15-1-2-16-29(26)33-21-34-30/h1,15,17-19,21-23H,2-14,16,20H2
InChIKeyFBWJBSMUGYNMQY-UHFFFAOYSA-N
MW480.64 g/mol
LogP7.61
Rot. Bonds10

About 1-(3,4-difluorophenyl)-7-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]heptan-4-one

1-(3,4-difluorophenyl)-7-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]heptan-4-one (PubChem CID 123750790) has the molecular formula C30H38F2N2O and a molecular weight of 480.64 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-7-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]heptan-4-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-7-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]heptan-4-one
PubChem CID123750790
Molecular FormulaC30H38F2N2O
Molecular Weight480.64 g/mol
Exact Mass480.30
IUPAC Name1-(3,4-difluorophenyl)-7-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]heptan-4-one
SMILESO=C(CCCc1ccc(F)c(F)c1)CCCC1CCCC(Cc2ncnc3c2C=CCC3)CCC1
InChIInChI=1S/C30H38F2N2O/c31-27-18-17-24(19-28(27)32)12-6-14-25(35)13-5-9-22-7-3-10-23(11-4-8-22)20-30-26-15-1-2-16-29(26)33-21-34-30/h1,15,17-19,21-23H,2-14,16,20H2
InChIKeyFBWJBSMUGYNMQY-UHFFFAOYSA-N
XLogP7.61
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-7-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]heptan-4-one?
The IUPAC name of 1-(3,4-difluorophenyl)-7-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]heptan-4-one (CID 123750790) is 1-(3,4-difluorophenyl)-7-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]heptan-4-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-7-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]heptan-4-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-7-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]heptan-4-one is O=C(CCCc1ccc(F)c(F)c1)CCCC1CCCC(Cc2ncnc3c2C=CCC3)CCC1.
What is the InChIKey of 1-(3,4-difluorophenyl)-7-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]heptan-4-one?
The InChIKey is FBWJBSMUGYNMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N2O/c31-27-18-17-24(19-28(27)32)12-6-14-25(35)13-5-9-22-7-3-10-23(11-4-8-22)20-30-26-15-1-2-16-29(26)33-21-34-30/h1,15,17-19,21-23H,2-14,16,20H2.
What are the key properties of 1-(3,4-difluorophenyl)-7-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]heptan-4-one?
1-(3,4-difluorophenyl)-7-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]heptan-4-one has a molecular weight of 480.64 g/mol, XLogP of 7.61, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-7-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]heptan-4-one is sourced from PubChem (CID 123750790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).