methyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate

C24H23N3O6S — CID 14690380

IUPACmethyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate
SMILESCOC(=O)C1=Cc2c(nc(OC)n(-c3ccccc3)c2=O)N(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C24H23N3O6S/c1-16-9-11-19(12-10-16)34(30,31)26-14-13-17(23(29)32-2)15-20-21(26)25-24(33-3)27(22(20)28)18-7-5-4-6-8-18/h4-12,15H,13-14H2,1-3H3
InChIKeyDNNYAEIPVWNXIH-UHFFFAOYSA-N
MW481.53 g/mol
LogP2.70
Rot. Bonds5

About methyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate

methyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate (PubChem CID 14690380) has the molecular formula C24H23N3O6S and a molecular weight of 481.53 g/mol. Its IUPAC name is methyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate
PubChem CID14690380
Molecular FormulaC24H23N3O6S
Molecular Weight481.53 g/mol
Exact Mass481.13
IUPAC Namemethyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate
SMILESCOC(=O)C1=Cc2c(nc(OC)n(-c3ccccc3)c2=O)N(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C24H23N3O6S/c1-16-9-11-19(12-10-16)34(30,31)26-14-13-17(23(29)32-2)15-20-21(26)25-24(33-3)27(22(20)28)18-7-5-4-6-8-18/h4-12,15H,13-14H2,1-3H3
InChIKeyDNNYAEIPVWNXIH-UHFFFAOYSA-N
XLogP2.70
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate with MolForge

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Related Compounds

methyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-propan-2-yl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate
CID 14690384
methyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate
CID 11381307
methyl 3-(4-methoxybenzoyl)-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-5-carboxylate
CID 102167425
methyl 1-(4-methylphenyl)sulfonyl-7-trimethylsilyl-2,3-dihydroindole-4-carboxylate
CID 11069487
4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyridin-6-one
CID 164898045
2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135
5-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]-6,7-dihydropyrrolo[2,3-b]pyrazine
CID 89122773
(NE)-N-[2-benzhydrylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]hydroxylamine
CID 139095900
methyl (2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 58361055
2,2-dimethyl-N-[7-(4-methylphenyl)sulfonyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl]propanamide
CID 135493557
methyl 3,4,5-trihydroxy-5-(4-methylphenyl)sulfonylcyclohexa-1,3-diene-1-carboxylate
CID 54710158
(4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 44723400

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate?
The IUPAC name of methyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate (CID 14690380) is methyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate.
What is the SMILES notation for methyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate?
The canonical SMILES for methyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate is COC(=O)C1=Cc2c(nc(OC)n(-c3ccccc3)c2=O)N(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of methyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate?
The InChIKey is DNNYAEIPVWNXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6S/c1-16-9-11-19(12-10-16)34(30,31)26-14-13-17(23(29)32-2)15-20-21(26)25-24(33-3)27(22(20)28)18-7-5-4-6-8-18/h4-12,15H,13-14H2,1-3H3.
What are the key properties of methyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate?
methyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate has a molecular weight of 481.53 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate is sourced from PubChem (CID 14690380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).