(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

C21H24F3N3O2 — CID 90247733

IUPAC(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C(F)(F)F)C[C@H]2N(C)C1
InChIInChI=1S/C21H24F3N3O2/c1-3-14(11-28)25-20(29)13-7-16-15-5-4-6-17-19(15)12(8-18(16)26(2)9-13)10-27(17)21(22,23)24/h4-7,10,13-14,18,28H,3,8-9,11H2,1-2H3,(H,25,29)/t13-,14+,18-/m1/s1
InChIKeyJHTDDYCBIJFFKL-QWQRMKEZSA-N
MW407.44 g/mol
LogP2.87
Rot. Bonds4

About (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 90247733) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
PubChem CID90247733
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C(F)(F)F)C[C@H]2N(C)C1
InChIInChI=1S/C21H24F3N3O2/c1-3-14(11-28)25-20(29)13-7-16-15-5-4-6-17-19(15)12(8-18(16)26(2)9-13)10-27(17)21(22,23)24/h4-7,10,13-14,18,28H,3,8-9,11H2,1-2H3,(H,25,29)/t13-,14+,18-/m1/s1
InChIKeyJHTDDYCBIJFFKL-QWQRMKEZSA-N
XLogP2.87
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 90247733) is (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C(F)(F)F)C[C@H]2N(C)C1.
What is the InChIKey of (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is JHTDDYCBIJFFKL-QWQRMKEZSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-3-14(11-28)25-20(29)13-7-16-15-5-4-6-17-19(15)12(8-18(16)26(2)9-13)10-27(17)21(22,23)24/h4-7,10,13-14,18,28H,3,8-9,11H2,1-2H3,(H,25,29)/t13-,14+,18-/m1/s1.
What are the key properties of (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 407.44 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 90247733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).