(6aR,9R,10aR)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-4,7-bis(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

C33H38BrF6N5O5 — CID 53258313

About (6aR,9R,10aR)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-4,7-bis(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R,10aR)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-4,7-bis(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 53258313) has the molecular formula C33H38BrF6N5O5 and a molecular weight of 778.59 g/mol. Its IUPAC name is (6aR,9R,10aR)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-4,7-bis(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

• Compound Name: (6aR,9R,10aR)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-4,7-bis(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
• PubChem CID: 53258313
• Molecular Formula: C33H38BrF6N5O5
• Molecular Weight: 778.59 g/mol
• Exact Mass: 777.20
• IUPAC Name: (6aR,9R,10aR)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-4,7-bis(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
• SMILES: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6c5c(c(Br)n6C(F)(F)F)C[C@H]4N(C(F)(F)F)C3)(C(C)C)C(=O)N12
• InChI: InChI=1S/C33H38BrF6N5O5/c1-15(2)11-23-28(47)42-10-6-9-24(42)31(49)45(23)29(48)30(50-31,16(3)4)41-27(46)17-12-19-18-7-5-8-21-25(18)20(26(34)44(21)33(38,39)40)13-22(19)43(14-17)32(35,36)37/h5,7-8,15-17,19,22-24,49H,6,9-14H2,1-4H3,(H,41,46)/t17-,19-,22-,23+,24+,30-,31+/m1/s1
• InChIKey: QQCBXOISDZMUKC-QSITUSSVSA-N
• XLogP: 5.12
• TPSA: 107.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.59
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aR,9R,10aR)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-4,7-bis(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?

The IUPAC name of (6aR,9R,10aR)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-4,7-bis(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 53258313) is (6aR,9R,10aR)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-4,7-bis(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.

What is the SMILES notation for (6aR,9R,10aR)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-4,7-bis(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?

The canonical SMILES for (6aR,9R,10aR)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-4,7-bis(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6c5c(c(Br)n6C(F)(F)F)C[C@H]4N(C(F)(F)F)C3)(C(C)C)C(=O)N12.

What is the InChIKey of (6aR,9R,10aR)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-4,7-bis(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?

The InChIKey is QQCBXOISDZMUKC-QSITUSSVSA-N. The full InChI is InChI=1S/C33H38BrF6N5O5/c1-15(2)11-23-28(47)42-10-6-9-24(42)31(49)45(23)29(48)30(50-31,16(3)4)41-27(46)17-12-19-18-7-5-8-21-25(18)20(26(34)44(21)33(38,39)40)13-22(19)43(14-17)32(35,36)37/h5,7-8,15-17,19,22-24,49H,6,9-14H2,1-4H3,(H,41,46)/t17-,19-,22-,23+,24+,30-,31+/m1/s1.

What are the key properties of (6aR,9R,10aR)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-4,7-bis(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?

(6aR,9R,10aR)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-4,7-bis(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 778.59 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,9R,10aR)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-4,7-bis(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 53258313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).