(6aR,9R)-4-(fluoromethyl)-N-[(2S)-1-hydroxybutan-2-yl]-5,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

C22H30FN3O2 — CID 90251370

About (6aR,9R)-4-(fluoromethyl)-N-[(2S)-1-hydroxybutan-2-yl]-5,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-4-(fluoromethyl)-N-[(2S)-1-hydroxybutan-2-yl]-5,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 90251370) has the molecular formula C22H30FN3O2 and a molecular weight of 387.50 g/mol. Its IUPAC name is (6aR,9R)-4-(fluoromethyl)-N-[(2S)-1-hydroxybutan-2-yl]-5,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

• Compound Name: (6aR,9R)-4-(fluoromethyl)-N-[(2S)-1-hydroxybutan-2-yl]-5,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
• PubChem CID: 90251370
• Molecular Formula: C22H30FN3O2
• Molecular Weight: 387.50 g/mol
• Exact Mass: 387.23
• IUPAC Name: (6aR,9R)-4-(fluoromethyl)-N-[(2S)-1-hydroxybutan-2-yl]-5,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
• SMILES: CC[C@@H](CO)NC(=O)[C@@H]1CC2c3cccc4c3c(c(C)n4CF)C[C@H]2N(C)C1
• InChI: InChI=1S/C22H30FN3O2/c1-4-15(11-27)24-22(28)14-8-18-16-6-5-7-19-21(16)17(13(2)26(19)12-23)9-20(18)25(3)10-14/h5-7,14-15,18,20,27H,4,8-12H2,1-3H3,(H,24,28)/t14-,15+,18?,20-/m1/s1
• InChIKey: AGJQQOLKYHHOIU-JBLULZNDSA-N
• XLogP: 2.72
• TPSA: 57.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.50
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-4-(fluoromethyl)-N-[(2S)-1-hydroxybutan-2-yl]-5,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?

The IUPAC name of (6aR,9R)-4-(fluoromethyl)-N-[(2S)-1-hydroxybutan-2-yl]-5,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 90251370) is (6aR,9R)-4-(fluoromethyl)-N-[(2S)-1-hydroxybutan-2-yl]-5,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.

What is the SMILES notation for (6aR,9R)-4-(fluoromethyl)-N-[(2S)-1-hydroxybutan-2-yl]-5,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?

The canonical SMILES for (6aR,9R)-4-(fluoromethyl)-N-[(2S)-1-hydroxybutan-2-yl]-5,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is CC[C@@H](CO)NC(=O)[C@@H]1CC2c3cccc4c3c(c(C)n4CF)C[C@H]2N(C)C1.

What is the InChIKey of (6aR,9R)-4-(fluoromethyl)-N-[(2S)-1-hydroxybutan-2-yl]-5,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?

The InChIKey is AGJQQOLKYHHOIU-JBLULZNDSA-N. The full InChI is InChI=1S/C22H30FN3O2/c1-4-15(11-27)24-22(28)14-8-18-16-6-5-7-19-21(16)17(13(2)26(19)12-23)9-20(18)25(3)10-14/h5-7,14-15,18,20,27H,4,8-12H2,1-3H3,(H,24,28)/t14-,15+,18?,20-/m1/s1.

What are the key properties of (6aR,9R)-4-(fluoromethyl)-N-[(2S)-1-hydroxybutan-2-yl]-5,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?

(6aR,9R)-4-(fluoromethyl)-N-[(2S)-1-hydroxybutan-2-yl]-5,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 387.50 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,9R)-4-(fluoromethyl)-N-[(2S)-1-hydroxybutan-2-yl]-5,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 90251370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).