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

C25H25F2N3O2 — CID 71014191

IUPAC6-[(3,4-difluorophenyl)methyl]-3-(2-hydroxycyclohexyl)-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one
SMILESCN1CC=Cc2c(Cc3ccc(F)c(F)c3)cc3c(=O)n(C4CCCCC4O)cnc3c21
InChIInChI=1S/C25H25F2N3O2/c1-29-10-4-5-17-16(11-15-8-9-19(26)20(27)12-15)13-18-23(24(17)29)28-14-30(25(18)32)21-6-2-3-7-22(21)31/h4-5,8-9,12-14,21-22,31H,2-3,6-7,10-11H2,1H3
InChIKeyOJGWPIYBZBKTBA-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.20
Rot. Bonds3

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

6-[(3,4-difluorophenyl)methyl]-3-(2-hydroxycyclohexyl)-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one (PubChem CID 71014191) has the molecular formula C25H25F2N3O2 and a molecular weight of 437.49 g/mol. Its IUPAC name is 6-[(3,4-difluorophenyl)methyl]-3-(2-hydroxycyclohexyl)-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one.

Molecular Properties

Compound Name6-[(3,4-difluorophenyl)methyl]-3-(2-hydroxycyclohexyl)-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one
PubChem CID71014191
Molecular FormulaC25H25F2N3O2
Molecular Weight437.49 g/mol
Exact Mass437.19
IUPAC Name6-[(3,4-difluorophenyl)methyl]-3-(2-hydroxycyclohexyl)-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one
SMILESCN1CC=Cc2c(Cc3ccc(F)c(F)c3)cc3c(=O)n(C4CCCCC4O)cnc3c21
InChIInChI=1S/C25H25F2N3O2/c1-29-10-4-5-17-16(11-15-8-9-19(26)20(27)12-15)13-18-23(24(17)29)28-14-30(25(18)32)21-6-2-3-7-22(21)31/h4-5,8-9,12-14,21-22,31H,2-3,6-7,10-11H2,1H3
InChIKeyOJGWPIYBZBKTBA-UHFFFAOYSA-N
XLogP4.20
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-difluorophenyl)methyl]-3-(2-hydroxycyclohexyl)-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one?
The IUPAC name of 6-[(3,4-difluorophenyl)methyl]-3-(2-hydroxycyclohexyl)-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one (CID 71014191) is 6-[(3,4-difluorophenyl)methyl]-3-(2-hydroxycyclohexyl)-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one.
What is the SMILES notation for 6-[(3,4-difluorophenyl)methyl]-3-(2-hydroxycyclohexyl)-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one?
The canonical SMILES for 6-[(3,4-difluorophenyl)methyl]-3-(2-hydroxycyclohexyl)-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one is CN1CC=Cc2c(Cc3ccc(F)c(F)c3)cc3c(=O)n(C4CCCCC4O)cnc3c21.
What is the InChIKey of 6-[(3,4-difluorophenyl)methyl]-3-(2-hydroxycyclohexyl)-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one?
The InChIKey is OJGWPIYBZBKTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O2/c1-29-10-4-5-17-16(11-15-8-9-19(26)20(27)12-15)13-18-23(24(17)29)28-14-30(25(18)32)21-6-2-3-7-22(21)31/h4-5,8-9,12-14,21-22,31H,2-3,6-7,10-11H2,1H3.
What are the key properties of 6-[(3,4-difluorophenyl)methyl]-3-(2-hydroxycyclohexyl)-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one?
6-[(3,4-difluorophenyl)methyl]-3-(2-hydroxycyclohexyl)-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one has a molecular weight of 437.49 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-difluorophenyl)methyl]-3-(2-hydroxycyclohexyl)-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one is sourced from PubChem (CID 71014191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).