3-(2-hydroxycyclohexyl)-10-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one

C26H26F3N3O2 — CID 71014170

IUPAC3-(2-hydroxycyclohexyl)-10-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one
SMILESCN1CC=Cc2c(Cc3cccc(C(F)(F)F)c3)cc3c(=O)n(C4CCCCC4O)cnc3c21
InChIInChI=1S/C26H26F3N3O2/c1-31-11-5-8-19-17(12-16-6-4-7-18(13-16)26(27,28)29)14-20-23(24(19)31)30-15-32(25(20)34)21-9-2-3-10-22(21)33/h4-8,13-15,21-22,33H,2-3,9-12H2,1H3
InChIKeyDDGVOAWDFSPIAL-UHFFFAOYSA-N
MW469.51 g/mol
LogP4.95
Rot. Bonds3

About 3-(2-hydroxycyclohexyl)-10-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one

3-(2-hydroxycyclohexyl)-10-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one (PubChem CID 71014170) has the molecular formula C26H26F3N3O2 and a molecular weight of 469.51 g/mol. Its IUPAC name is 3-(2-hydroxycyclohexyl)-10-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-hydroxycyclohexyl)-10-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one
PubChem CID71014170
Molecular FormulaC26H26F3N3O2
Molecular Weight469.51 g/mol
Exact Mass469.20
IUPAC Name3-(2-hydroxycyclohexyl)-10-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one
SMILESCN1CC=Cc2c(Cc3cccc(C(F)(F)F)c3)cc3c(=O)n(C4CCCCC4O)cnc3c21
InChIInChI=1S/C26H26F3N3O2/c1-31-11-5-8-19-17(12-16-6-4-7-18(13-16)26(27,28)29)14-20-23(24(19)31)30-15-32(25(20)34)21-9-2-3-10-22(21)33/h4-8,13-15,21-22,33H,2-3,9-12H2,1H3
InChIKeyDDGVOAWDFSPIAL-UHFFFAOYSA-N
XLogP4.95
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxycyclohexyl)-10-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one?
The IUPAC name of 3-(2-hydroxycyclohexyl)-10-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one (CID 71014170) is 3-(2-hydroxycyclohexyl)-10-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one.
What is the SMILES notation for 3-(2-hydroxycyclohexyl)-10-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one?
The canonical SMILES for 3-(2-hydroxycyclohexyl)-10-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one is CN1CC=Cc2c(Cc3cccc(C(F)(F)F)c3)cc3c(=O)n(C4CCCCC4O)cnc3c21.
What is the InChIKey of 3-(2-hydroxycyclohexyl)-10-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one?
The InChIKey is DDGVOAWDFSPIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O2/c1-31-11-5-8-19-17(12-16-6-4-7-18(13-16)26(27,28)29)14-20-23(24(19)31)30-15-32(25(20)34)21-9-2-3-10-22(21)33/h4-8,13-15,21-22,33H,2-3,9-12H2,1H3.
What are the key properties of 3-(2-hydroxycyclohexyl)-10-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one?
3-(2-hydroxycyclohexyl)-10-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one has a molecular weight of 469.51 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxycyclohexyl)-10-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one is sourced from PubChem (CID 71014170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).