3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one

C26H26F3N3O2 — CID 71014133

IUPAC3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one
SMILESCN1CC=Cc2c(Cc3ccc(C(F)(F)F)cc3)cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c21
InChIInChI=1S/C26H26F3N3O2/c1-31-12-4-5-19-17(13-16-8-10-18(11-9-16)26(27,28)29)14-20-23(24(19)31)30-15-32(25(20)34)21-6-2-3-7-22(21)33/h4-5,8-11,14-15,21-22,33H,2-3,6-7,12-13H2,1H3/t21-,22-/m0/s1
InChIKeyAJFKWQDWAYFEGZ-VXKWHMMOSA-N
MW469.51 g/mol
LogP4.95
Rot. Bonds3

About 3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one

3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one (PubChem CID 71014133) has the molecular formula C26H26F3N3O2 and a molecular weight of 469.51 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one
PubChem CID71014133
Molecular FormulaC26H26F3N3O2
Molecular Weight469.51 g/mol
Exact Mass469.20
IUPAC Name3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one
SMILESCN1CC=Cc2c(Cc3ccc(C(F)(F)F)cc3)cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c21
InChIInChI=1S/C26H26F3N3O2/c1-31-12-4-5-19-17(13-16-8-10-18(11-9-16)26(27,28)29)14-20-23(24(19)31)30-15-32(25(20)34)21-6-2-3-7-22(21)33/h4-5,8-11,14-15,21-22,33H,2-3,6-7,12-13H2,1H3/t21-,22-/m0/s1
InChIKeyAJFKWQDWAYFEGZ-VXKWHMMOSA-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-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one?
The IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one (CID 71014133) is 3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one.
What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one?
The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one is CN1CC=Cc2c(Cc3ccc(C(F)(F)F)cc3)cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c21.
What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one?
The InChIKey is AJFKWQDWAYFEGZ-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H26F3N3O2/c1-31-12-4-5-19-17(13-16-8-10-18(11-9-16)26(27,28)29)14-20-23(24(19)31)30-15-32(25(20)34)21-6-2-3-7-22(21)33/h4-5,8-11,14-15,21-22,33H,2-3,6-7,12-13H2,1H3/t21-,22-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one?
3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[[4-(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-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one is sourced from PubChem (CID 71014133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).