(6aR,9R)-N,N-diethyl-7-(2-fluoroethyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR)-N,N-diethyl-7-(3-fluoropropyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

C49H62F2N6O4 — CID 166091801

IUPAC(6aR,9R)-N,N-diethyl-7-(2-fluoroethyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR)-N,N-diethyl-7-(3-fluoropropyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCCC(=O)n1cc2c3c(cccc31)C1=CC(C(=O)N(CC)CC)CN(CCCF)[C@@H]1C2.CCC(=O)n1cc2c3c(cccc31)C1=C[C@@H](C(=O)N(CC)CC)CN(CCF)[C@@H]1C2
InChIInChI=1S/C25H32FN3O2.C24H30FN3O2/c1-4-23(30)29-16-17-14-22-20(19-9-7-10-21(29)24(17)19)13-18(15-28(22)12-8-11-26)25(31)27(5-2)6-3;1-4-22(29)28-15-16-13-21-19(18-8-7-9-20(28)23(16)18)12-17(14-27(21)11-10-25)24(30)26(5-2)6-3/h7,9-10,13,16,18,22H,4-6,8,11-12,14-15H2,1-3H3;7-9,12,15,17,21H,4-6,10-11,13-14H2,1-3H3/t18?,22-;17-,21-/m11/s1
InChIKeyVCQDLKQGAMSUBD-GRCNTVBNSA-N
MW837.07 g/mol
LogP7.93
Rot. Bonds13

About (6aR,9R)-N,N-diethyl-7-(2-fluoroethyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR)-N,N-diethyl-7-(3-fluoropropyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-N,N-diethyl-7-(2-fluoroethyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR)-N,N-diethyl-7-(3-fluoropropyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 166091801) has the molecular formula C49H62F2N6O4 and a molecular weight of 837.07 g/mol. Its IUPAC name is (6aR,9R)-N,N-diethyl-7-(2-fluoroethyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR)-N,N-diethyl-7-(3-fluoropropyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-N,N-diethyl-7-(2-fluoroethyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR)-N,N-diethyl-7-(3-fluoropropyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
PubChem CID166091801
Molecular FormulaC49H62F2N6O4
Molecular Weight837.07 g/mol
Exact Mass836.48
IUPAC Name(6aR,9R)-N,N-diethyl-7-(2-fluoroethyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR)-N,N-diethyl-7-(3-fluoropropyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCCC(=O)n1cc2c3c(cccc31)C1=CC(C(=O)N(CC)CC)CN(CCCF)[C@@H]1C2.CCC(=O)n1cc2c3c(cccc31)C1=C[C@@H](C(=O)N(CC)CC)CN(CCF)[C@@H]1C2
InChIInChI=1S/C25H32FN3O2.C24H30FN3O2/c1-4-23(30)29-16-17-14-22-20(19-9-7-10-21(29)24(17)19)13-18(15-28(22)12-8-11-26)25(31)27(5-2)6-3;1-4-22(29)28-15-16-13-21-19(18-8-7-9-20(28)23(16)18)12-17(14-27(21)11-10-25)24(30)26(5-2)6-3/h7,9-10,13,16,18,22H,4-6,8,11-12,14-15H2,1-3H3;7-9,12,15,17,21H,4-6,10-11,13-14H2,1-3H3/t18?,22-;17-,21-/m11/s1
InChIKeyVCQDLKQGAMSUBD-GRCNTVBNSA-N
XLogP7.93
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.07
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (6aR,9R)-N,N-diethyl-7-(2-fluoroethyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR)-N,N-diethyl-7-(3-fluoropropyl)-4-propanoyl-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,N-diethyl-7-(2-fluoroethyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR)-N,N-diethyl-7-(3-fluoropropyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,9R)-N,N-diethyl-7-(2-fluoroethyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR)-N,N-diethyl-7-(3-fluoropropyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 166091801) is (6aR,9R)-N,N-diethyl-7-(2-fluoroethyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR)-N,N-diethyl-7-(3-fluoropropyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR,9R)-N,N-diethyl-7-(2-fluoroethyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR)-N,N-diethyl-7-(3-fluoropropyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,9R)-N,N-diethyl-7-(2-fluoroethyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR)-N,N-diethyl-7-(3-fluoropropyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is CCC(=O)n1cc2c3c(cccc31)C1=CC(C(=O)N(CC)CC)CN(CCCF)[C@@H]1C2.CCC(=O)n1cc2c3c(cccc31)C1=C[C@@H](C(=O)N(CC)CC)CN(CCF)[C@@H]1C2.
What is the InChIKey of (6aR,9R)-N,N-diethyl-7-(2-fluoroethyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR)-N,N-diethyl-7-(3-fluoropropyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is VCQDLKQGAMSUBD-GRCNTVBNSA-N. The full InChI is InChI=1S/C25H32FN3O2.C24H30FN3O2/c1-4-23(30)29-16-17-14-22-20(19-9-7-10-21(29)24(17)19)13-18(15-28(22)12-8-11-26)25(31)27(5-2)6-3;1-4-22(29)28-15-16-13-21-19(18-8-7-9-20(28)23(16)18)12-17(14-27(21)11-10-25)24(30)26(5-2)6-3/h7,9-10,13,16,18,22H,4-6,8,11-12,14-15H2,1-3H3;7-9,12,15,17,21H,4-6,10-11,13-14H2,1-3H3/t18?,22-;17-,21-/m11/s1.
What are the key properties of (6aR,9R)-N,N-diethyl-7-(2-fluoroethyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR)-N,N-diethyl-7-(3-fluoropropyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R)-N,N-diethyl-7-(2-fluoroethyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR)-N,N-diethyl-7-(3-fluoropropyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 837.07 g/mol, XLogP of 7.93, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-N,N-diethyl-7-(2-fluoroethyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR)-N,N-diethyl-7-(3-fluoropropyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 166091801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).