9b-[(4-fluorophenyl)methyl]-3,5-dimethyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline

C23H25F5N2 — CID 122676648

IUPAC9b-[(4-fluorophenyl)methyl]-3,5-dimethyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline
SMILESCN1CC2N(C)CCC2(Cc2ccc(F)cc2)c2ccc(C(C)(F)C(F)(F)F)cc21
InChIInChI=1S/C23H25F5N2/c1-21(25,23(26,27)28)16-6-9-18-19(12-16)30(3)14-20-22(18,10-11-29(20)2)13-15-4-7-17(24)8-5-15/h4-9,12,20H,10-11,13-14H2,1-3H3
InChIKeyCZZWBLXYDHKGEG-UHFFFAOYSA-N
MW424.46 g/mol
LogP5.21
Rot. Bonds3

About 9b-[(4-fluorophenyl)methyl]-3,5-dimethyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline

9b-[(4-fluorophenyl)methyl]-3,5-dimethyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline (PubChem CID 122676648) has the molecular formula C23H25F5N2 and a molecular weight of 424.46 g/mol. Its IUPAC name is 9b-[(4-fluorophenyl)methyl]-3,5-dimethyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline.

Molecular Properties

Compound Name9b-[(4-fluorophenyl)methyl]-3,5-dimethyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline
PubChem CID122676648
Molecular FormulaC23H25F5N2
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name9b-[(4-fluorophenyl)methyl]-3,5-dimethyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline
SMILESCN1CC2N(C)CCC2(Cc2ccc(F)cc2)c2ccc(C(C)(F)C(F)(F)F)cc21
InChIInChI=1S/C23H25F5N2/c1-21(25,23(26,27)28)16-6-9-18-19(12-16)30(3)14-20-22(18,10-11-29(20)2)13-15-4-7-17(24)8-5-15/h4-9,12,20H,10-11,13-14H2,1-3H3
InChIKeyCZZWBLXYDHKGEG-UHFFFAOYSA-N
XLogP5.21
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid
CID 122676580
4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid
CID 122676591
4-[9b-benzyl-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid
CID 122676595
4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 122676585
[9b-[(3-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone
CID 122676605
4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid
CID 122676594
5-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzene-1,3-dicarboxylic acid
CID 122676313
2-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-oxoacetamide
CID 122676377
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4,4-difluorocyclohexyl)methanone
CID 122676403
4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid
CID 159926428
(6S)-6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpiperidin-2-one
CID 122676760
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 122676360

Frequently Asked Questions

What is the IUPAC name of 9b-[(4-fluorophenyl)methyl]-3,5-dimethyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline?
The IUPAC name of 9b-[(4-fluorophenyl)methyl]-3,5-dimethyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline (CID 122676648) is 9b-[(4-fluorophenyl)methyl]-3,5-dimethyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline.
What is the SMILES notation for 9b-[(4-fluorophenyl)methyl]-3,5-dimethyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline?
The canonical SMILES for 9b-[(4-fluorophenyl)methyl]-3,5-dimethyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline is CN1CC2N(C)CCC2(Cc2ccc(F)cc2)c2ccc(C(C)(F)C(F)(F)F)cc21.
What is the InChIKey of 9b-[(4-fluorophenyl)methyl]-3,5-dimethyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline?
The InChIKey is CZZWBLXYDHKGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N2/c1-21(25,23(26,27)28)16-6-9-18-19(12-16)30(3)14-20-22(18,10-11-29(20)2)13-15-4-7-17(24)8-5-15/h4-9,12,20H,10-11,13-14H2,1-3H3.
What are the key properties of 9b-[(4-fluorophenyl)methyl]-3,5-dimethyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline?
9b-[(4-fluorophenyl)methyl]-3,5-dimethyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline has a molecular weight of 424.46 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9b-[(4-fluorophenyl)methyl]-3,5-dimethyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline is sourced from PubChem (CID 122676648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).