11-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C24H21N7O4S — CID 123991467

About 11-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

11-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 123991467) has the molecular formula C24H21N7O4S and a molecular weight of 503.54 g/mol. Its IUPAC name is 11-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.

Molecular Properties

• Compound Name: 11-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
• PubChem CID: 123991467
• Molecular Formula: C24H21N7O4S
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.14
• IUPAC Name: 11-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
• SMILES: CS(=O)(=O)N1CC(CNc2ncc3c4[nH]ncc4c(=O)n(-c4ccccc4)c3n2)Oc2ccccc21
• InChI: InChI=1S/C24H21N7O4S/c1-36(33,34)30-14-16(35-20-10-6-5-9-19(20)30)11-25-24-26-12-17-21-18(13-27-29-21)23(32)31(22(17)28-24)15-7-3-2-4-8-15/h2-10,12-13,16H,11,14H2,1H3,(H,27,29)(H,25,26,28)
• InChIKey: IRJZZEVMXSWOAX-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 135.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 11-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?

The IUPAC name of 11-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 123991467) is 11-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.

What is the SMILES notation for 11-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?

The canonical SMILES for 11-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is CS(=O)(=O)N1CC(CNc2ncc3c4[nH]ncc4c(=O)n(-c4ccccc4)c3n2)Oc2ccccc21.

What is the InChIKey of 11-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?

The InChIKey is IRJZZEVMXSWOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O4S/c1-36(33,34)30-14-16(35-20-10-6-5-9-19(20)30)11-25-24-26-12-17-21-18(13-27-29-21)23(32)31(22(17)28-24)15-7-3-2-4-8-15/h2-10,12-13,16H,11,14H2,1H3,(H,27,29)(H,25,26,28).

What are the key properties of 11-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?

11-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one has a molecular weight of 503.54 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is sourced from PubChem (CID 123991467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).