3-[3-[(6,9-dimethoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]phenyl]-1H-quinazoline-2,4-dione

C26H25N3O6S — CID 23120182

IUPAC3-[3-[(6,9-dimethoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]phenyl]-1H-quinazoline-2,4-dione
SMILESCOc1ccc(OC)c2c1CCCCN2S(=O)(=O)c1cccc(-n2c(=O)[nH]c3ccccc3c2=O)c1
InChIInChI=1S/C26H25N3O6S/c1-34-22-13-14-23(35-2)24-20(22)11-5-6-15-28(24)36(32,33)18-9-7-8-17(16-18)29-25(30)19-10-3-4-12-21(19)27-26(29)31/h3-4,7-10,12-14,16H,5-6,11,15H2,1-2H3,(H,27,31)
InChIKeyIPGXXJSDZUJWTF-UHFFFAOYSA-N
MW507.57 g/mol
LogP3.23
Rot. Bonds5

About 3-[3-[(6,9-dimethoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]phenyl]-1H-quinazoline-2,4-dione

3-[3-[(6,9-dimethoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]phenyl]-1H-quinazoline-2,4-dione (PubChem CID 23120182) has the molecular formula C26H25N3O6S and a molecular weight of 507.57 g/mol. Its IUPAC name is 3-[3-[(6,9-dimethoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]phenyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[3-[(6,9-dimethoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]phenyl]-1H-quinazoline-2,4-dione
PubChem CID23120182
Molecular FormulaC26H25N3O6S
Molecular Weight507.57 g/mol
Exact Mass507.15
IUPAC Name3-[3-[(6,9-dimethoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]phenyl]-1H-quinazoline-2,4-dione
SMILESCOc1ccc(OC)c2c1CCCCN2S(=O)(=O)c1cccc(-n2c(=O)[nH]c3ccccc3c2=O)c1
InChIInChI=1S/C26H25N3O6S/c1-34-22-13-14-23(35-2)24-20(22)11-5-6-15-28(24)36(32,33)18-9-7-8-17(16-18)29-25(30)19-10-3-4-12-21(19)27-26(29)31/h3-4,7-10,12-14,16H,5-6,11,15H2,1-2H3,(H,27,31)
InChIKeyIPGXXJSDZUJWTF-UHFFFAOYSA-N
XLogP3.23
TPSA110.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(6,9-dimethoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]phenyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[3-[(6,9-dimethoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]phenyl]-1H-quinazoline-2,4-dione (CID 23120182) is 3-[3-[(6,9-dimethoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]phenyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[3-[(6,9-dimethoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]phenyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[3-[(6,9-dimethoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]phenyl]-1H-quinazoline-2,4-dione is COc1ccc(OC)c2c1CCCCN2S(=O)(=O)c1cccc(-n2c(=O)[nH]c3ccccc3c2=O)c1.
What is the InChIKey of 3-[3-[(6,9-dimethoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]phenyl]-1H-quinazoline-2,4-dione?
The InChIKey is IPGXXJSDZUJWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O6S/c1-34-22-13-14-23(35-2)24-20(22)11-5-6-15-28(24)36(32,33)18-9-7-8-17(16-18)29-25(30)19-10-3-4-12-21(19)27-26(29)31/h3-4,7-10,12-14,16H,5-6,11,15H2,1-2H3,(H,27,31).
What are the key properties of 3-[3-[(6,9-dimethoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]phenyl]-1H-quinazoline-2,4-dione?
3-[3-[(6,9-dimethoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]phenyl]-1H-quinazoline-2,4-dione has a molecular weight of 507.57 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(6,9-dimethoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]phenyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 23120182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).