9-hydroxy-4-[(11S)-6-methyl-10-prop-1-ynyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

C29H25F3N2O3S — CID 130410662

About 9-hydroxy-4-[(11S)-6-methyl-10-prop-1-ynyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

9-hydroxy-4-[(11S)-6-methyl-10-prop-1-ynyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 130410662) has the molecular formula C29H25F3N2O3S and a molecular weight of 538.59 g/mol. Its IUPAC name is 9-hydroxy-4-[(11S)-6-methyl-10-prop-1-ynyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

• Compound Name: 9-hydroxy-4-[(11S)-6-methyl-10-prop-1-ynyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
• PubChem CID: 130410662
• Molecular Formula: C29H25F3N2O3S
• Molecular Weight: 538.59 g/mol
• Exact Mass: 538.15
• IUPAC Name: 9-hydroxy-4-[(11S)-6-methyl-10-prop-1-ynyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
• SMILES: CC#Cc1cccc2c1[C@H](C1CN([C@H](C)C(F)(F)F)C(=O)c3c(O)c(=O)ccn31)c1ccccc1SC2C
• InChI: InChI=1S/C29H25F3N2O3S/c1-4-8-18-9-7-11-19-16(2)38-23-12-6-5-10-20(23)25(24(18)19)21-15-34(17(3)29(30,31)32)28(37)26-27(36)22(35)13-14-33(21)26/h5-7,9-14,16-17,21,25,36H,15H2,1-3H3/t16?,17-,21?,25+/m1/s1
• InChIKey: AVJJZKSCUYEWFZ-MVDGMMRSSA-N
• XLogP: 5.87
• TPSA: 62.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.59
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-4-[(11S)-6-methyl-10-prop-1-ynyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?

The IUPAC name of 9-hydroxy-4-[(11S)-6-methyl-10-prop-1-ynyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (CID 130410662) is 9-hydroxy-4-[(11S)-6-methyl-10-prop-1-ynyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

What is the SMILES notation for 9-hydroxy-4-[(11S)-6-methyl-10-prop-1-ynyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?

The canonical SMILES for 9-hydroxy-4-[(11S)-6-methyl-10-prop-1-ynyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is CC#Cc1cccc2c1[C@H](C1CN([C@H](C)C(F)(F)F)C(=O)c3c(O)c(=O)ccn31)c1ccccc1SC2C.

What is the InChIKey of 9-hydroxy-4-[(11S)-6-methyl-10-prop-1-ynyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?

The InChIKey is AVJJZKSCUYEWFZ-MVDGMMRSSA-N. The full InChI is InChI=1S/C29H25F3N2O3S/c1-4-8-18-9-7-11-19-16(2)38-23-12-6-5-10-20(23)25(24(18)19)21-15-34(17(3)29(30,31)32)28(37)26-27(36)22(35)13-14-33(21)26/h5-7,9-14,16-17,21,25,36H,15H2,1-3H3/t16?,17-,21?,25+/m1/s1.

What are the key properties of 9-hydroxy-4-[(11S)-6-methyl-10-prop-1-ynyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?

9-hydroxy-4-[(11S)-6-methyl-10-prop-1-ynyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 538.59 g/mol, XLogP of 5.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-hydroxy-4-[(11S)-6-methyl-10-prop-1-ynyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 130410662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).