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

C22H25FN2O3 — CID 54664927

IUPAC1-[(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
SMILESCOCC(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4ccc(F)cc4)cc3[C@@H]21
InChIInChI=1S/C22H25FN2O3/c1-24-19-8-5-15(14-3-6-16(23)7-4-14)11-18(19)22-17(20(24)12-26)9-10-25(22)21(27)13-28-2/h3-8,11,17,20,22,26H,9-10,12-13H2,1-2H3/t17-,20-,22-/m1/s1
InChIKeyOWZWTDQWRCAHMI-NQSCKRDGSA-N
MW384.45 g/mol
LogP2.84
Rot. Bonds4

About 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

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 (PubChem CID 54664927) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID54664927
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name1-[(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
SMILESCOCC(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4ccc(F)cc4)cc3[C@@H]21
InChIInChI=1S/C22H25FN2O3/c1-24-19-8-5-15(14-3-6-16(23)7-4-14)11-18(19)22-17(20(24)12-26)9-10-25(22)21(27)13-28-2/h3-8,11,17,20,22,26H,9-10,12-13H2,1-2H3/t17-,20-,22-/m1/s1
InChIKeyOWZWTDQWRCAHMI-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-(4-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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4ccc(F)cc4)cc3[C@@H]21.
What is the InChIKey of 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?
The InChIKey is OWZWTDQWRCAHMI-NQSCKRDGSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-24-19-8-5-15(14-3-6-16(23)7-4-14)11-18(19)22-17(20(24)12-26)9-10-25(22)21(27)13-28-2/h3-8,11,17,20,22,26H,9-10,12-13H2,1-2H3/t17-,20-,22-/m1/s1.
What are the key properties of 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?
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 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-(4-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 54664927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).