4-fluoro-2-[[3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzonitrile

C24H24FN3O2 — CID 135309407

IUPAC4-fluoro-2-[[3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzonitrile
SMILESCc1c(Cc2cc(F)ccc2C#N)cc2c(=O)n([C@@H]3CCCC[C@H]3O)cnc2c1C
InChIInChI=1S/C24H24FN3O2/c1-14-15(2)23-20(11-17(14)9-18-10-19(25)8-7-16(18)12-26)24(30)28(13-27-23)21-5-3-4-6-22(21)29/h7-8,10-11,13,21-22,29H,3-6,9H2,1-2H3/t21-,22-/m1/s1
InChIKeyYVBAKMYSDWWTEI-FGZHOGPDSA-N
MW405.47 g/mol
LogP4.09
Rot. Bonds3

About 4-fluoro-2-[[3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzonitrile

4-fluoro-2-[[3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzonitrile (PubChem CID 135309407) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is 4-fluoro-2-[[3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzonitrile
PubChem CID135309407
Molecular FormulaC24H24FN3O2
Molecular Weight405.47 g/mol
Exact Mass405.19
IUPAC Name4-fluoro-2-[[3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzonitrile
SMILESCc1c(Cc2cc(F)ccc2C#N)cc2c(=O)n([C@@H]3CCCC[C@H]3O)cnc2c1C
InChIInChI=1S/C24H24FN3O2/c1-14-15(2)23-20(11-17(14)9-18-10-19(25)8-7-16(18)12-26)24(30)28(13-27-23)21-5-3-4-6-22(21)29/h7-8,10-11,13,21-22,29H,3-6,9H2,1-2H3/t21-,22-/m1/s1
InChIKeyYVBAKMYSDWWTEI-FGZHOGPDSA-N
XLogP4.09
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-2-[[3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzonitrile (CID 135309407) is 4-fluoro-2-[[3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzonitrile is Cc1c(Cc2cc(F)ccc2C#N)cc2c(=O)n([C@@H]3CCCC[C@H]3O)cnc2c1C.
What is the InChIKey of 4-fluoro-2-[[3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzonitrile?
The InChIKey is YVBAKMYSDWWTEI-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H24FN3O2/c1-14-15(2)23-20(11-17(14)9-18-10-19(25)8-7-16(18)12-26)24(30)28(13-27-23)21-5-3-4-6-22(21)29/h7-8,10-11,13,21-22,29H,3-6,9H2,1-2H3/t21-,22-/m1/s1.
What are the key properties of 4-fluoro-2-[[3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzonitrile?
4-fluoro-2-[[3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzonitrile has a molecular weight of 405.47 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzonitrile is sourced from PubChem (CID 135309407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).