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

C27H27FN2O2 — CID 54665589

IUPAC1-[(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
SMILESCN1c2ccc(-c3cccc(F)c3)cc2[C@@H]2[C@@H](CCN2C(=O)Cc2ccccc2)[C@@H]1CO
InChIInChI=1S/C27H27FN2O2/c1-29-24-11-10-20(19-8-5-9-21(28)15-19)16-23(24)27-22(25(29)17-31)12-13-30(27)26(32)14-18-6-3-2-4-7-18/h2-11,15-16,22,25,27,31H,12-14,17H2,1H3/t22-,25-,27-/m0/s1
InChIKeyLOOHRKFZWCKLPQ-LNBJVWSJSA-N
MW430.52 g/mol
LogP4.44
Rot. Bonds4

About 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

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 (PubChem CID 54665589) has the molecular formula C27H27FN2O2 and a molecular weight of 430.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID54665589
Molecular FormulaC27H27FN2O2
Molecular Weight430.52 g/mol
Exact Mass430.21
IUPAC Name1-[(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
SMILESCN1c2ccc(-c3cccc(F)c3)cc2[C@@H]2[C@@H](CCN2C(=O)Cc2ccccc2)[C@@H]1CO
InChIInChI=1S/C27H27FN2O2/c1-29-24-11-10-20(19-8-5-9-21(28)15-19)16-23(24)27-22(25(29)17-31)12-13-30(27)26(32)14-18-6-3-2-4-7-18/h2-11,15-16,22,25,27,31H,12-14,17H2,1H3/t22-,25-,27-/m0/s1
InChIKeyLOOHRKFZWCKLPQ-LNBJVWSJSA-N
XLogP4.44
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

4-[(3aR,4R,9bR)-1-(2-fluorobenzoyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile
CID 54666085
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
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
[(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
1-[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]ethanone
CID 54665642
1-[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone
CID 54665816
[(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone
CID 54665900
[(3aS,4S,9bR)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(2-fluorophenyl)methanone
CID 54666140

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1c2ccc(-c3cccc(F)c3)cc2[C@@H]2[C@@H](CCN2C(=O)Cc2ccccc2)[C@@H]1CO.
What is the InChIKey of 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?
The InChIKey is LOOHRKFZWCKLPQ-LNBJVWSJSA-N. The full InChI is InChI=1S/C27H27FN2O2/c1-29-24-11-10-20(19-8-5-9-21(28)15-19)16-23(24)27-22(25(29)17-31)12-13-30(27)26(32)14-18-6-3-2-4-7-18/h2-11,15-16,22,25,27,31H,12-14,17H2,1H3/t22-,25-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 430.52 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54665589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).