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

C22H25FN2O3 — CID 54665816

IUPAC1-[(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
SMILESCOCC(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4cccc(F)c4)cc3[C@@H]21
InChIInChI=1S/C22H25FN2O3/c1-24-19-7-6-15(14-4-3-5-16(23)10-14)11-18(19)22-17(20(24)12-26)8-9-25(22)21(27)13-28-2/h3-7,10-11,17,20,22,26H,8-9,12-13H2,1-2H3/t17-,20-,22-/m1/s1
InChIKeyCCYDRPIXILLTMH-NQSCKRDGSA-N
MW384.45 g/mol
LogP2.84
Rot. Bonds4

About 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

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 (PubChem CID 54665816) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID54665816
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name1-[(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
SMILESCOCC(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4cccc(F)c4)cc3[C@@H]21
InChIInChI=1S/C22H25FN2O3/c1-24-19-7-6-15(14-4-3-5-16(23)10-14)11-18(19)22-17(20(24)12-26)8-9-25(22)21(27)13-28-2/h3-7,10-11,17,20,22,26H,8-9,12-13H2,1-2H3/t17-,20-,22-/m1/s1
InChIKeyCCYDRPIXILLTMH-NQSCKRDGSA-N
XLogP2.84
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(4-oxanyl)methanone
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
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
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
[(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
[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone
CID 54666302
[(3aR,4R,9bS)-8-[2-(3-fluorophenyl)ethynyl]-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinolin-4-yl]methanol
CID 60183551
[(3aS,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopentylmethanone
CID 60186183

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4cccc(F)c4)cc3[C@@H]21.
What is the InChIKey of 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?
The InChIKey is CCYDRPIXILLTMH-NQSCKRDGSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-24-19-7-6-15(14-4-3-5-16(23)10-14)11-18(19)22-17(20(24)12-26)8-9-25(22)21(27)13-28-2/h3-7,10-11,17,20,22,26H,8-9,12-13H2,1-2H3/t17-,20-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 384.45 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54665816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).