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

C21H25N3O6S — CID 14690384

IUPACmethyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-propan-2-yl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate
SMILESCOC(=O)C1=Cc2c(nc(OC)n(C(C)C)c2=O)N(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H25N3O6S/c1-13(2)24-19(25)17-12-15(20(26)29-4)10-11-23(18(17)22-21(24)30-5)31(27,28)16-8-6-14(3)7-9-16/h6-9,12-13H,10-11H2,1-5H3
InChIKeyFHSSQGIHQROVPF-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.30
Rot. Bonds5

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

methyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-propan-2-yl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate (PubChem CID 14690384) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is methyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-propan-2-yl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-propan-2-yl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate
PubChem CID14690384
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Namemethyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-propan-2-yl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate
SMILESCOC(=O)C1=Cc2c(nc(OC)n(C(C)C)c2=O)N(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H25N3O6S/c1-13(2)24-19(25)17-12-15(20(26)29-4)10-11-23(18(17)22-21(24)30-5)31(27,28)16-8-6-14(3)7-9-16/h6-9,12-13H,10-11H2,1-5H3
InChIKeyFHSSQGIHQROVPF-UHFFFAOYSA-N
XLogP2.30
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-propan-2-yl-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-phenyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate
CID 14690380
methyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate
CID 11381307
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 1-(4-methylphenyl)sulfonyl-7-trimethylsilyl-2,3-dihydroindole-4-carboxylate
CID 11069487
N-hydroxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxamide
CID 118437679
methyl 3-(4-methoxybenzoyl)-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-5-carboxylate
CID 102167425
methyl 3,4,5-trihydroxy-5-(4-methylphenyl)sulfonylcyclohexa-1,3-diene-1-carboxylate
CID 54710158
4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyridin-6-one
CID 164898045
1-(4-methylphenyl)sulfonyl-2-propan-2-ylideneazetidine
CID 101424960
3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 10956008
1-(4-methoxyphenyl)sulfonyl-N-(4-methylphenyl)-3,6-dihydro-2H-pyridine-4-carboxamide
CID 20881517
tert-butyl N-amino-N-[5-(4-methylphenyl)sulfonyl-6,7-dihydropyrrolo[2,3-b]pyrazin-2-yl]carbamate
CID 70944299

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-propan-2-yl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate?
The IUPAC name of methyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-propan-2-yl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate (CID 14690384) is methyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-propan-2-yl-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-propan-2-yl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate?
The canonical SMILES for methyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-propan-2-yl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate is COC(=O)C1=Cc2c(nc(OC)n(C(C)C)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-propan-2-yl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate?
The InChIKey is FHSSQGIHQROVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-13(2)24-19(25)17-12-15(20(26)29-4)10-11-23(18(17)22-21(24)30-5)31(27,28)16-8-6-14(3)7-9-16/h6-9,12-13H,10-11H2,1-5H3.
What are the key properties of methyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-propan-2-yl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate?
methyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-propan-2-yl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate has a molecular weight of 447.51 g/mol, XLogP of 2.30, 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-propan-2-yl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate is sourced from PubChem (CID 14690384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).