(6aR,9R)-N,N-diethyl-1-fluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide

C20H25FN3O+ — CID 164763866

IUPAC(6aR,9R)-N,N-diethyl-1-fluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3c(F)ccc4[nH]cc(c34)C[C@H]2[NH+](C)C1
InChIInChI=1S/C20H24FN3O/c1-4-24(5-2)20(25)13-8-14-17(23(3)11-13)9-12-10-22-16-7-6-15(21)19(14)18(12)16/h6-8,10,13,17,22H,4-5,9,11H2,1-3H3/p+1/t13-,17-/m1/s1
InChIKeyXTFFBRLPBZSLEL-CXAGYDPISA-O
MW342.44 g/mol
LogP1.63
Rot. Bonds3

About (6aR,9R)-N,N-diethyl-1-fluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide

(6aR,9R)-N,N-diethyl-1-fluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide (PubChem CID 164763866) has the molecular formula C20H25FN3O+ and a molecular weight of 342.44 g/mol. Its IUPAC name is (6aR,9R)-N,N-diethyl-1-fluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-N,N-diethyl-1-fluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide
PubChem CID164763866
Molecular FormulaC20H25FN3O+
Molecular Weight342.44 g/mol
Exact Mass342.20
IUPAC Name(6aR,9R)-N,N-diethyl-1-fluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3c(F)ccc4[nH]cc(c34)C[C@H]2[NH+](C)C1
InChIInChI=1S/C20H24FN3O/c1-4-24(5-2)20(25)13-8-14-17(23(3)11-13)9-12-10-22-16-7-6-15(21)19(14)18(12)16/h6-8,10,13,17,22H,4-5,9,11H2,1-3H3/p+1/t13-,17-/m1/s1
InChIKeyXTFFBRLPBZSLEL-CXAGYDPISA-O
XLogP1.63
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-N,N-diethyl-1-fluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide?
The IUPAC name of (6aR,9R)-N,N-diethyl-1-fluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide (CID 164763866) is (6aR,9R)-N,N-diethyl-1-fluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide.
What is the SMILES notation for (6aR,9R)-N,N-diethyl-1-fluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide?
The canonical SMILES for (6aR,9R)-N,N-diethyl-1-fluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide is CCN(CC)C(=O)[C@@H]1C=C2c3c(F)ccc4[nH]cc(c34)C[C@H]2[NH+](C)C1.
What is the InChIKey of (6aR,9R)-N,N-diethyl-1-fluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide?
The InChIKey is XTFFBRLPBZSLEL-CXAGYDPISA-O. The full InChI is InChI=1S/C20H24FN3O/c1-4-24(5-2)20(25)13-8-14-17(23(3)11-13)9-12-10-22-16-7-6-15(21)19(14)18(12)16/h6-8,10,13,17,22H,4-5,9,11H2,1-3H3/p+1/t13-,17-/m1/s1.
What are the key properties of (6aR,9R)-N,N-diethyl-1-fluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide?
(6aR,9R)-N,N-diethyl-1-fluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide has a molecular weight of 342.44 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-N,N-diethyl-1-fluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide is sourced from PubChem (CID 164763866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).