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

C26H26F3N3O2 — CID 71471877

IUPAC3-[(1S,2S)-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([C@H]4CCCC[C@@H]4O)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/t21-,22-/m0/s1
InChIKeyDDGVOAWDFSPIAL-VXKWHMMOSA-N
MW469.51 g/mol
LogP4.95
Rot. Bonds3

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

3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one (PubChem CID 71471877) 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-[[3-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one
PubChem CID71471877
Molecular FormulaC26H26F3N3O2
Molecular Weight469.51 g/mol
Exact Mass469.20
IUPAC Name3-[(1S,2S)-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([C@H]4CCCC[C@@H]4O)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/t21-,22-/m0/s1
InChIKeyDDGVOAWDFSPIAL-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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Related Compounds

3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(3-methoxyphenyl)methyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one
CID 71014205
6-[(3,4-difluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one
CID 71014193
3-(2-hydroxycyclohexyl)-6-[[2-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
CID 122447289
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[2,3-h]quinazolin-4-one
CID 53260770
3-[(1R,2R)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]quinazolin-4-one
CID 135309306
3-[(1S,2R)-2-hydroxycyclohexyl]-8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one
CID 156891904
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
CID 46208389
4-fluoro-2-[[3-(2-hydroxycyclohexyl)-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzonitrile
CID 135309408
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;iodomethane
CID 160570799
6-bromo-3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethylquinazolin-4-one
CID 130407320
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-morpholin-4-ylphenyl)methyl]pyrido[3,4-h]quinazolin-4-one
CID 53261550
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxypyrazin-2-yl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one
CID 53259625

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one?
The IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one (CID 71471877) is 3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[[3-(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-[[3-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one?
The canonical SMILES for 3-[(1S,2S)-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([C@H]4CCCC[C@@H]4O)cnc3c21.
What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one?
The InChIKey is DDGVOAWDFSPIAL-VXKWHMMOSA-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/t21-,22-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one?
3-[(1S,2S)-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-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one is sourced from PubChem (CID 71471877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).