[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(azepan-1-ylsulfonyl)benzoate

C24H24N4O5S — CID 4856602

IUPAC[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(azepan-1-ylsulfonyl)benzoate
SMILESN#CCn1c(COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc2ccccc2c1=O
InChIInChI=1S/C24H24N4O5S/c25-13-16-28-22(26-21-8-4-3-7-20(21)23(28)29)17-33-24(30)18-9-11-19(12-10-18)34(31,32)27-14-5-1-2-6-15-27/h3-4,7-12H,1-2,5-6,14-17H2
InChIKeyAMDITOYIYHPILW-UHFFFAOYSA-N
MW480.55 g/mol
LogP2.84
Rot. Bonds6

About [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(azepan-1-ylsulfonyl)benzoate

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 4856602) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID4856602
Molecular FormulaC24H24N4O5S
Molecular Weight480.55 g/mol
Exact Mass480.15
IUPAC Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(azepan-1-ylsulfonyl)benzoate
SMILESN#CCn1c(COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc2ccccc2c1=O
InChIInChI=1S/C24H24N4O5S/c25-13-16-28-22(26-21-8-4-3-7-20(21)23(28)29)17-33-24(30)18-9-11-19(12-10-18)34(31,32)27-14-5-1-2-6-15-27/h3-4,7-12H,1-2,5-6,14-17H2
InChIKeyAMDITOYIYHPILW-UHFFFAOYSA-N
XLogP2.84
TPSA122.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(azepan-1-ylsulfonyl)benzoate with MolForge

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Related Compounds

methyl 2-[(3-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135775971
(4-Oxo-1,2,3-benzotriazin-3-yl)methyl 4-morpholin-4-ylsulfonylbenzoate
CID 3241366
[3-(Dimethylsulfamoyl)phenyl]methyl 2-(4-oxoquinazolin-3-yl)acetate
CID 4853935
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2116975
[3-(Cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 4852797
(4-oxo-3H-quinazolin-2-yl)methyl 4-(dimethylsulfamoyl)benzoate
CID 135464878
(4-oxo-3H-quinazolin-2-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 135527291
[3-(Cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-fluorobenzoate
CID 7789493
[3-(Cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,4-difluorobenzoate
CID 7951565
[3-(Cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,6-difluorobenzoate
CID 8293984
[3-(Cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-fluorobenzoate
CID 8612409
(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate
CID 16611369

Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(azepan-1-ylsulfonyl)benzoate (CID 4856602) is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(azepan-1-ylsulfonyl)benzoate is N#CCn1c(COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc2ccccc2c1=O.
What is the InChIKey of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is AMDITOYIYHPILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5S/c25-13-16-28-22(26-21-8-4-3-7-20(21)23(28)29)17-33-24(30)18-9-11-19(12-10-18)34(31,32)27-14-5-1-2-6-15-27/h3-4,7-12H,1-2,5-6,14-17H2.
What are the key properties of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(azepan-1-ylsulfonyl)benzoate?
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 480.55 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 4856602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).