6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-3-[(4-fluorophenyl)methyl]-1,5-dimethylquinazoline-2,4-dione

C24H21FN2O5 — CID 169488771

IUPAC6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-3-[(4-fluorophenyl)methyl]-1,5-dimethylquinazoline-2,4-dione
SMILESCc1c(C(O)=C2C(=O)CCCC2=O)ccc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C
InChIInChI=1S/C24H21FN2O5/c1-13-16(22(30)21-18(28)4-3-5-19(21)29)10-11-17-20(13)23(31)27(24(32)26(17)2)12-14-6-8-15(25)9-7-14/h6-11,30H,3-5,12H2,1-2H3
InChIKeyIBVPNZMOIBYTMJ-UHFFFAOYSA-N
MW436.44 g/mol
LogP2.79
Rot. Bonds3

About 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-3-[(4-fluorophenyl)methyl]-1,5-dimethylquinazoline-2,4-dione

6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-3-[(4-fluorophenyl)methyl]-1,5-dimethylquinazoline-2,4-dione (PubChem CID 169488771) has the molecular formula C24H21FN2O5 and a molecular weight of 436.44 g/mol. Its IUPAC name is 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-3-[(4-fluorophenyl)methyl]-1,5-dimethylquinazoline-2,4-dione.

Molecular Properties

Compound Name6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-3-[(4-fluorophenyl)methyl]-1,5-dimethylquinazoline-2,4-dione
PubChem CID169488771
Molecular FormulaC24H21FN2O5
Molecular Weight436.44 g/mol
Exact Mass436.14
IUPAC Name6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-3-[(4-fluorophenyl)methyl]-1,5-dimethylquinazoline-2,4-dione
SMILESCc1c(C(O)=C2C(=O)CCCC2=O)ccc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C
InChIInChI=1S/C24H21FN2O5/c1-13-16(22(30)21-18(28)4-3-5-19(21)29)10-11-17-20(13)23(31)27(24(32)26(17)2)12-14-6-8-15(25)9-7-14/h6-11,30H,3-5,12H2,1-2H3
InChIKeyIBVPNZMOIBYTMJ-UHFFFAOYSA-N
XLogP2.79
TPSA98.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-Dimethylphenyl)-1-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
CID 135747573
1,5-Dimethyl-3-(2-methylphenyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
CID 135747572
1,5-Dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(3-trimethylsilylprop-2-ynyl)quinazoline-2,4-dione
CID 155804190
1-Methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2,4-dione
CID 163321774
1,5-Dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2,4-dione
CID 163321775
1,5-Dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(2-phenylethyl)quinazoline-2,4-dione
CID 163321777
1,5-Dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(3-phenylpropyl)quinazoline-2,4-dione
CID 163321778
1,5-Dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(4-phenylbutyl)quinazoline-2,4-dione
CID 163321779
2-[Hydroxy-[5-methyl-4-oxo-3-phenyl-2-(trifluoromethyl)quinazolin-6-yl]methylidene]cyclohexane-1,3-dione
CID 163321780
3-(4-Fluorophenyl)-1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
CID 172420240
4-(2-fluoranylethyl)-1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3~{H}-1,4-benzodiazepine-2,5-dione
CID 172420241
7-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepine-2,5-dione
CID 172636437

Frequently Asked Questions

What is the IUPAC name of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-3-[(4-fluorophenyl)methyl]-1,5-dimethylquinazoline-2,4-dione?
The IUPAC name of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-3-[(4-fluorophenyl)methyl]-1,5-dimethylquinazoline-2,4-dione (CID 169488771) is 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-3-[(4-fluorophenyl)methyl]-1,5-dimethylquinazoline-2,4-dione.
What is the SMILES notation for 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-3-[(4-fluorophenyl)methyl]-1,5-dimethylquinazoline-2,4-dione?
The canonical SMILES for 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-3-[(4-fluorophenyl)methyl]-1,5-dimethylquinazoline-2,4-dione is Cc1c(C(O)=C2C(=O)CCCC2=O)ccc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C.
What is the InChIKey of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-3-[(4-fluorophenyl)methyl]-1,5-dimethylquinazoline-2,4-dione?
The InChIKey is IBVPNZMOIBYTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O5/c1-13-16(22(30)21-18(28)4-3-5-19(21)29)10-11-17-20(13)23(31)27(24(32)26(17)2)12-14-6-8-15(25)9-7-14/h6-11,30H,3-5,12H2,1-2H3.
What are the key properties of 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-3-[(4-fluorophenyl)methyl]-1,5-dimethylquinazoline-2,4-dione?
6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-3-[(4-fluorophenyl)methyl]-1,5-dimethylquinazoline-2,4-dione has a molecular weight of 436.44 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-3-[(4-fluorophenyl)methyl]-1,5-dimethylquinazoline-2,4-dione is sourced from PubChem (CID 169488771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).