[(3aS,4S,9bS)-8-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol

C25H24F2N2O — CID 54665171

IUPAC[(3aS,4S,9bS)-8-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESC1CN([C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)C4=CC=C(C=C4)F)CO)CC5=CC=C(C=C5)F
InChIInChI=1S/C25H24F2N2O/c26-19-6-1-16(2-7-19)14-29-12-11-21-24(15-30)28-23-10-5-18(13-22(23)25(21)29)17-3-8-20(27)9-4-17/h1-10,13,21,24-25,28,30H,11-12,14-15H2/t21-,24+,25-/m0/s1
InChIKeyKHZFHAVWRUEQAM-GPUOULLFSA-N
MW406.50 g/mol
LogP4.60
Rot. Bonds4

About [(3aS,4S,9bS)-8-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol

[(3aS,4S,9bS)-8-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (PubChem CID 54665171) has the molecular formula C25H24F2N2O and a molecular weight of 406.50 g/mol. Its IUPAC name is [(3aS,4S,9bS)-8-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.

Molecular Properties

Compound Name[(3aS,4S,9bS)-8-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
PubChem CID54665171
Molecular FormulaC25H24F2N2O
Molecular Weight406.50 g/mol
Exact Mass406.19
IUPAC Name[(3aS,4S,9bS)-8-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESC1CN([C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)C4=CC=C(C=C4)F)CO)CC5=CC=C(C=C5)F
InChIInChI=1S/C25H24F2N2O/c26-19-6-1-16(2-7-19)14-29-12-11-21-24(15-30)28-23-10-5-18(13-22(23)25(21)29)17-3-8-20(27)9-4-17/h1-10,13,21,24-25,28,30H,11-12,14-15H2/t21-,24+,25-/m0/s1
InChIKeyKHZFHAVWRUEQAM-GPUOULLFSA-N
XLogP4.60
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity561

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3aS,4S,9bS)-8-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol with MolForge

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Related Compounds

(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(5-methyl-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride
CID 45139961
((3aR,4R,9bR)-8-(2-Fluorophenyl)-1-tosyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinolin-4-yl)methanol
CID 54666326
GlyTouCan:G82769ZO
CID 54664906
1-[(3aS,4S,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone
CID 54664927
[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(2-fluorophenyl)methanone
CID 54665037
1-[(3aR,4S,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone
CID 54665121
[(3aR,4S,9bR)-8-(4-fluorophenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665297
1-[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one
CID 54665306
1-[(3aR,4R,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
CID 54665589
[(3aR,4S,9bR)-8-(cyclohexen-1-yl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665605
[(3aR,4R,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone
CID 54665627
[(3aR,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone
CID 54665629

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,9bS)-8-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The IUPAC name of [(3aS,4S,9bS)-8-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (CID 54665171) is [(3aS,4S,9bS)-8-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.
What is the SMILES notation for [(3aS,4S,9bS)-8-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The canonical SMILES for [(3aS,4S,9bS)-8-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is C1CN([C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)C4=CC=C(C=C4)F)CO)CC5=CC=C(C=C5)F.
What is the InChIKey of [(3aS,4S,9bS)-8-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The InChIKey is KHZFHAVWRUEQAM-GPUOULLFSA-N. The full InChI is InChI=1S/C25H24F2N2O/c26-19-6-1-16(2-7-19)14-29-12-11-21-24(15-30)28-23-10-5-18(13-22(23)25(21)29)17-3-8-20(27)9-4-17/h1-10,13,21,24-25,28,30H,11-12,14-15H2/t21-,24+,25-/m0/s1.
What are the key properties of [(3aS,4S,9bS)-8-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
[(3aS,4S,9bS)-8-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol has a molecular weight of 406.50 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,9bS)-8-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is sourced from PubChem (CID 54665171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).