1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[(1R)-2-hydroxy-1-phenylethyl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C30H27N3O3S — CID 134385272

About 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[(1R)-2-hydroxy-1-phenylethyl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[(1R)-2-hydroxy-1-phenylethyl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 134385272) has the molecular formula C30H27N3O3S and a molecular weight of 509.63 g/mol. Its IUPAC name is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[(1R)-2-hydroxy-1-phenylethyl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

• Compound Name: 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[(1R)-2-hydroxy-1-phenylethyl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• PubChem CID: 134385272
• Molecular Formula: C30H27N3O3S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.18
• IUPAC Name: 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[(1R)-2-hydroxy-1-phenylethyl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• SMILES: Cc1c2n(ccc1=O)N(C1c3ccccc3CSc3ccccc31)CN([C@@H](CO)c1ccccc1)C2=O
• InChI: InChI=1S/C30H27N3O3S/c1-20-26(35)15-16-32-28(20)30(36)31(25(17-34)21-9-3-2-4-10-21)19-33(32)29-23-12-6-5-11-22(23)18-37-27-14-8-7-13-24(27)29/h2-16,25,29,34H,17-19H2,1H3/t25-,29?/m0/s1
• InChIKey: QOSHMQWVBXPVOR-GMMLNUAGSA-N
• XLogP: 4.64
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[(1R)-2-hydroxy-1-phenylethyl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[(1R)-2-hydroxy-1-phenylethyl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 134385272) is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[(1R)-2-hydroxy-1-phenylethyl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

What is the SMILES notation for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[(1R)-2-hydroxy-1-phenylethyl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The canonical SMILES for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[(1R)-2-hydroxy-1-phenylethyl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is Cc1c2n(ccc1=O)N(C1c3ccccc3CSc3ccccc31)CN([C@@H](CO)c1ccccc1)C2=O.

What is the InChIKey of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[(1R)-2-hydroxy-1-phenylethyl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The InChIKey is QOSHMQWVBXPVOR-GMMLNUAGSA-N. The full InChI is InChI=1S/C30H27N3O3S/c1-20-26(35)15-16-32-28(20)30(36)31(25(17-34)21-9-3-2-4-10-21)19-33(32)29-23-12-6-5-11-22(23)18-37-27-14-8-7-13-24(27)29/h2-16,25,29,34H,17-19H2,1H3/t25-,29?/m0/s1.

What are the key properties of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[(1R)-2-hydroxy-1-phenylethyl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[(1R)-2-hydroxy-1-phenylethyl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 509.63 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[(1R)-2-hydroxy-1-phenylethyl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 134385272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).