[(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

C26H25FN2O2 — CID 54666140

IUPAC[(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
SMILESCN1c2ccc(-c3ccccc3)cc2[C@H]2[C@H](CCN2C(=O)c2ccccc2F)[C@H]1CO
InChIInChI=1S/C26H25FN2O2/c1-28-23-12-11-18(17-7-3-2-4-8-17)15-21(23)25-20(24(28)16-30)13-14-29(25)26(31)19-9-5-6-10-22(19)27/h2-12,15,20,24-25,30H,13-14,16H2,1H3/t20-,24-,25-/m1/s1
InChIKeyZDCCTHFLJDTRSL-NIJXNBFTSA-N
MW416.50 g/mol
LogP4.51
Rot. Bonds3

About [(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

[(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 (PubChem CID 54666140) has the molecular formula C26H25FN2O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID54666140
Molecular FormulaC26H25FN2O2
Molecular Weight416.50 g/mol
Exact Mass416.19
IUPAC Name[(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
SMILESCN1c2ccc(-c3ccccc3)cc2[C@H]2[C@H](CCN2C(=O)c2ccccc2F)[C@H]1CO
InChIInChI=1S/C26H25FN2O2/c1-28-23-12-11-18(17-7-3-2-4-8-17)15-21(23)25-20(24(28)16-30)13-14-29(25)26(31)19-9-5-6-10-22(19)27/h2-12,15,20,24-25,30H,13-14,16H2,1H3/t20-,24-,25-/m1/s1
InChIKeyZDCCTHFLJDTRSL-NIJXNBFTSA-N
XLogP4.51
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN1c2ccc(-c3ccccc3)cc2[C@H]2[C@H](CCN2C(=O)c2ccccc2F)[C@H]1CO.
What is the InChIKey of [(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?
The InChIKey is ZDCCTHFLJDTRSL-NIJXNBFTSA-N. The full InChI is InChI=1S/C26H25FN2O2/c1-28-23-12-11-18(17-7-3-2-4-8-17)15-21(23)25-20(24(28)16-30)13-14-29(25)26(31)19-9-5-6-10-22(19)27/h2-12,15,20,24-25,30H,13-14,16H2,1H3/t20-,24-,25-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 416.50 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 54666140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).