(6S)-6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpiperidin-2-one

C29H31F5N2O2 — CID 122676760

About (6S)-6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpiperidin-2-one

(6S)-6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpiperidin-2-one (PubChem CID 122676760) has the molecular formula C29H31F5N2O2 and a molecular weight of 534.57 g/mol. Its IUPAC name is (6S)-6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpiperidin-2-one.

Molecular Properties

• Compound Name: (6S)-6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpiperidin-2-one
• PubChem CID: 122676760
• Molecular Formula: C29H31F5N2O2
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.23
• IUPAC Name: (6S)-6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpiperidin-2-one
• SMILES: CN1C(=O)CCC[C@H]1C(=O)N1CC[C@@]2(Cc3ccc(F)cc3)c3ccc(C(C)(F)C(F)(F)F)cc3CC[C@@H]12
• InChI: InChI=1S/C29H31F5N2O2/c1-27(31,29(32,33)34)20-9-12-22-19(16-20)8-13-24-28(22,17-18-6-10-21(30)11-7-18)14-15-36(24)26(38)23-4-3-5-25(37)35(23)2/h6-7,9-12,16,23-24H,3-5,8,13-15,17H2,1-2H3/t23-,24+,27?,28+/m0/s1
• InChIKey: VDZFZDAHCNPDTL-FFBYWPQJSA-N
• XLogP: 5.61
• TPSA: 40.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpiperidin-2-one?

The IUPAC name of (6S)-6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpiperidin-2-one (CID 122676760) is (6S)-6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpiperidin-2-one.

What is the SMILES notation for (6S)-6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpiperidin-2-one?

The canonical SMILES for (6S)-6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpiperidin-2-one is CN1C(=O)CCC[C@H]1C(=O)N1CC[C@@]2(Cc3ccc(F)cc3)c3ccc(C(C)(F)C(F)(F)F)cc3CC[C@@H]12.

What is the InChIKey of (6S)-6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpiperidin-2-one?

The InChIKey is VDZFZDAHCNPDTL-FFBYWPQJSA-N. The full InChI is InChI=1S/C29H31F5N2O2/c1-27(31,29(32,33)34)20-9-12-22-19(16-20)8-13-24-28(22,17-18-6-10-21(30)11-7-18)14-15-36(24)26(38)23-4-3-5-25(37)35(23)2/h6-7,9-12,16,23-24H,3-5,8,13-15,17H2,1-2H3/t23-,24+,27?,28+/m0/s1.

What are the key properties of (6S)-6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpiperidin-2-one?

(6S)-6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpiperidin-2-one has a molecular weight of 534.57 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpiperidin-2-one is sourced from PubChem (CID 122676760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).