7-(6-amino-3-methylcyclohepten-1-yl)-1-(2,6-dimethylphenyl)-5-(4-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydroquinazolin-2-one

C31H36FN3O — CID 142802861

IUPAC7-(6-amino-3-methylcyclohepten-1-yl)-1-(2,6-dimethylphenyl)-5-(4-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydroquinazolin-2-one
SMILESCC1=CC(F)CC=C1c1cc(C2=CC(C)CCC(N)C2)cc2c1CNC(=O)N2c1c(C)cccc1C
InChIInChI=1S/C31H36FN3O/c1-18-8-10-25(33)14-22(12-18)23-15-27(26-11-9-24(32)13-21(26)4)28-17-34-31(36)35(29(28)16-23)30-19(2)6-5-7-20(30)3/h5-7,11-13,15-16,18,24-25H,8-10,14,17,33H2,1-4H3,(H,34,36)
InChIKeyYIFXTUUSFIFCEZ-UHFFFAOYSA-N
MW485.65 g/mol
LogP7.27
Rot. Bonds3

About 7-(6-amino-3-methylcyclohepten-1-yl)-1-(2,6-dimethylphenyl)-5-(4-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydroquinazolin-2-one

7-(6-amino-3-methylcyclohepten-1-yl)-1-(2,6-dimethylphenyl)-5-(4-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydroquinazolin-2-one (PubChem CID 142802861) has the molecular formula C31H36FN3O and a molecular weight of 485.65 g/mol. Its IUPAC name is 7-(6-amino-3-methylcyclohepten-1-yl)-1-(2,6-dimethylphenyl)-5-(4-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name7-(6-amino-3-methylcyclohepten-1-yl)-1-(2,6-dimethylphenyl)-5-(4-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydroquinazolin-2-one
PubChem CID142802861
Molecular FormulaC31H36FN3O
Molecular Weight485.65 g/mol
Exact Mass485.28
IUPAC Name7-(6-amino-3-methylcyclohepten-1-yl)-1-(2,6-dimethylphenyl)-5-(4-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydroquinazolin-2-one
SMILESCC1=CC(F)CC=C1c1cc(C2=CC(C)CCC(N)C2)cc2c1CNC(=O)N2c1c(C)cccc1C
InChIInChI=1S/C31H36FN3O/c1-18-8-10-25(33)14-22(12-18)23-15-27(26-11-9-24(32)13-21(26)4)28-17-34-31(36)35(29(28)16-23)30-19(2)6-5-7-20(30)3/h5-7,11-13,15-16,18,24-25H,8-10,14,17,33H2,1-4H3,(H,34,36)
InChIKeyYIFXTUUSFIFCEZ-UHFFFAOYSA-N
XLogP7.27
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 7-(6-amino-3-methylcyclohepten-1-yl)-1-(2,6-dimethylphenyl)-5-(4-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydroquinazolin-2-one with MolForge

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Related Compounds

3-methylurea-N-cyclobutylmethylmorphinan
CID 44429064
N-(2,3-dimethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 3840885
N-(2-ethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 3869589
N-(1-Naphthyl)-3,4-dihydro-2(1H)-isoquinolinecarboxamide
CID 2901712
1-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-3-methylurea
CID 44429065
6,7-dimethyl-4-methylene-3-phenyl-3,4-dihydro-2(1H)-quinazolinone
CID 899340
N-{3-[4-(2-methylbenzyl)-1-piperidinyl]propyl}-N'-phenylurea
CID 2969539
1-Naphthalen-1-yl-3-(1-propylpiperidin-4-yl)urea
CID 6469170
N-(2,5-dimethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 23762247
N-(2,4-dimethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 24127759
N-(2-fluorophenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 24818437
N-(2,3-dimethylphenyl)-3,4-dihydroquinoline-1(2H)-carboxamide
CID 24818457

Frequently Asked Questions

What is the IUPAC name of 7-(6-amino-3-methylcyclohepten-1-yl)-1-(2,6-dimethylphenyl)-5-(4-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydroquinazolin-2-one?
The IUPAC name of 7-(6-amino-3-methylcyclohepten-1-yl)-1-(2,6-dimethylphenyl)-5-(4-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydroquinazolin-2-one (CID 142802861) is 7-(6-amino-3-methylcyclohepten-1-yl)-1-(2,6-dimethylphenyl)-5-(4-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydroquinazolin-2-one.
What is the SMILES notation for 7-(6-amino-3-methylcyclohepten-1-yl)-1-(2,6-dimethylphenyl)-5-(4-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydroquinazolin-2-one?
The canonical SMILES for 7-(6-amino-3-methylcyclohepten-1-yl)-1-(2,6-dimethylphenyl)-5-(4-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydroquinazolin-2-one is CC1=CC(F)CC=C1c1cc(C2=CC(C)CCC(N)C2)cc2c1CNC(=O)N2c1c(C)cccc1C.
What is the InChIKey of 7-(6-amino-3-methylcyclohepten-1-yl)-1-(2,6-dimethylphenyl)-5-(4-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydroquinazolin-2-one?
The InChIKey is YIFXTUUSFIFCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O/c1-18-8-10-25(33)14-22(12-18)23-15-27(26-11-9-24(32)13-21(26)4)28-17-34-31(36)35(29(28)16-23)30-19(2)6-5-7-20(30)3/h5-7,11-13,15-16,18,24-25H,8-10,14,17,33H2,1-4H3,(H,34,36).
What are the key properties of 7-(6-amino-3-methylcyclohepten-1-yl)-1-(2,6-dimethylphenyl)-5-(4-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydroquinazolin-2-one?
7-(6-amino-3-methylcyclohepten-1-yl)-1-(2,6-dimethylphenyl)-5-(4-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydroquinazolin-2-one has a molecular weight of 485.65 g/mol, XLogP of 7.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-amino-3-methylcyclohepten-1-yl)-1-(2,6-dimethylphenyl)-5-(4-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 142802861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).