1-[(3aR,4S,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone

C24H27FN2O2 — CID 71760232

IUPAC1-[(3aR,4S,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone
SMILESCN1c2ccc(-c3ccc(F)cc3)cc2[C@@H]2[C@@H](CCN2C(=O)CC2CC2)[C@H]1CO
InChIInChI=1S/C24H27FN2O2/c1-26-21-9-6-17(16-4-7-18(25)8-5-16)13-20(21)24-19(22(26)14-28)10-11-27(24)23(29)12-15-2-3-15/h4-9,13,15,19,22,24,28H,2-3,10-12,14H2,1H3/t19-,22+,24-/m0/s1
InChIKeyMRQNFXNAYHWIEE-KWOQKUFVSA-N
MW394.49 g/mol
LogP3.99
Rot. Bonds4

About 1-[(3aR,4S,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone

1-[(3aR,4S,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone (PubChem CID 71760232) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-[(3aR,4S,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone.

Molecular Properties

Compound Name1-[(3aR,4S,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone
PubChem CID71760232
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC Name1-[(3aR,4S,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone
SMILESCN1c2ccc(-c3ccc(F)cc3)cc2[C@@H]2[C@@H](CCN2C(=O)CC2CC2)[C@H]1CO
InChIInChI=1S/C24H27FN2O2/c1-26-21-9-6-17(16-4-7-18(25)8-5-16)13-20(21)24-19(22(26)14-28)10-11-27(24)23(29)12-15-2-3-15/h4-9,13,15,19,22,24,28H,2-3,10-12,14H2,1H3/t19-,22+,24-/m0/s1
InChIKeyMRQNFXNAYHWIEE-KWOQKUFVSA-N
XLogP3.99
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,4S,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone?
The IUPAC name of 1-[(3aR,4S,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone (CID 71760232) is 1-[(3aR,4S,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone.
What is the SMILES notation for 1-[(3aR,4S,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone?
The canonical SMILES for 1-[(3aR,4S,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone is CN1c2ccc(-c3ccc(F)cc3)cc2[C@@H]2[C@@H](CCN2C(=O)CC2CC2)[C@H]1CO.
What is the InChIKey of 1-[(3aR,4S,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone?
The InChIKey is MRQNFXNAYHWIEE-KWOQKUFVSA-N. The full InChI is InChI=1S/C24H27FN2O2/c1-26-21-9-6-17(16-4-7-18(25)8-5-16)13-20(21)24-19(22(26)14-28)10-11-27(24)23(29)12-15-2-3-15/h4-9,13,15,19,22,24,28H,2-3,10-12,14H2,1H3/t19-,22+,24-/m0/s1.
What are the key properties of 1-[(3aR,4S,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone?
1-[(3aR,4S,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone has a molecular weight of 394.49 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4S,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone is sourced from PubChem (CID 71760232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).