[2-(4-methylsulfonylanilino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate

C23H23N3O6S — CID 16577478

IUPAC[2-(4-methylsulfonylanilino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESCS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1
InChIInChI=1S/C23H23N3O6S/c1-33(30,31)17-9-7-16(8-10-17)24-21(27)14-32-23(29)15-6-11-18-19(13-15)25-20-5-3-2-4-12-26(20)22(18)28/h6-11,13H,2-5,12,14H2,1H3,(H,24,27)
InChIKeyHEQBKVLOCGGKOF-UHFFFAOYSA-N
MW469.52 g/mol
LogP2.32
Rot. Bonds5

About [2-(4-methylsulfonylanilino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate

[2-(4-methylsulfonylanilino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (PubChem CID 16577478) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is [2-(4-methylsulfonylanilino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methylsulfonylanilino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
PubChem CID16577478
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC Name[2-(4-methylsulfonylanilino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESCS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1
InChIInChI=1S/C23H23N3O6S/c1-33(30,31)17-9-7-16(8-10-17)24-21(27)14-32-23(29)15-6-11-18-19(13-15)25-20-5-3-2-4-12-26(20)22(18)28/h6-11,13H,2-5,12,14H2,1H3,(H,24,27)
InChIKeyHEQBKVLOCGGKOF-UHFFFAOYSA-N
XLogP2.32
TPSA124.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(4-methylsulfonylanilino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(4-tert-butylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525990
[2-(4-bromoanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2539050
[2-(tert-butylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2645249
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 29248992
[2-(methylcarbamoylamino)-2-oxoethyl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 9124251
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 16592648
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2645247
[2-oxo-2-(pentan-3-ylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2645254
[2-(cyclopropylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644751
N-(4-ethylsulfonylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 16604133
[2-(cyclohexylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644758
[2-(cyclopentylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644754

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfonylanilino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The IUPAC name of [2-(4-methylsulfonylanilino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (CID 16577478) is [2-(4-methylsulfonylanilino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.
What is the SMILES notation for [2-(4-methylsulfonylanilino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The canonical SMILES for [2-(4-methylsulfonylanilino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is CS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1.
What is the InChIKey of [2-(4-methylsulfonylanilino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The InChIKey is HEQBKVLOCGGKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6S/c1-33(30,31)17-9-7-16(8-10-17)24-21(27)14-32-23(29)15-6-11-18-19(13-15)25-20-5-3-2-4-12-26(20)22(18)28/h6-11,13H,2-5,12,14H2,1H3,(H,24,27).
What are the key properties of [2-(4-methylsulfonylanilino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
[2-(4-methylsulfonylanilino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate has a molecular weight of 469.52 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfonylanilino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 16577478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).