[(3aS,4R,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone

C20H20BrFN2O2 — CID 134829704

IUPAC[(3aS,4R,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone
SMILESCN1c2ccc(Br)cc2[C@H]2[C@H](CCN2C(=O)c2ccc(F)cc2)[C@@H]1CO
InChIInChI=1S/C20H20BrFN2O2/c1-23-17-7-4-13(21)10-16(17)19-15(18(23)11-25)8-9-24(19)20(26)12-2-5-14(22)6-3-12/h2-7,10,15,18-19,25H,8-9,11H2,1H3/t15-,18+,19-/m1/s1
InChIKeyISQXQAWAXZZFSD-AYOQOUSVSA-N
MW419.29 g/mol
LogP3.60
Rot. Bonds2

About [(3aS,4R,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone

[(3aS,4R,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 134829704) has the molecular formula C20H20BrFN2O2 and a molecular weight of 419.29 g/mol. Its IUPAC name is [(3aS,4R,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3aS,4R,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone
PubChem CID134829704
Molecular FormulaC20H20BrFN2O2
Molecular Weight419.29 g/mol
Exact Mass418.07
IUPAC Name[(3aS,4R,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone
SMILESCN1c2ccc(Br)cc2[C@H]2[C@H](CCN2C(=O)c2ccc(F)cc2)[C@@H]1CO
InChIInChI=1S/C20H20BrFN2O2/c1-23-17-7-4-13(21)10-16(17)19-15(18(23)11-25)8-9-24(19)20(26)12-2-5-14(22)6-3-12/h2-7,10,15,18-19,25H,8-9,11H2,1H3/t15-,18+,19-/m1/s1
InChIKeyISQXQAWAXZZFSD-AYOQOUSVSA-N
XLogP3.60
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aS,4R,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(3aS,4R,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone (CID 134829704) is [(3aS,4R,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(3aS,4R,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(3aS,4R,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone is CN1c2ccc(Br)cc2[C@H]2[C@H](CCN2C(=O)c2ccc(F)cc2)[C@@H]1CO.
What is the InChIKey of [(3aS,4R,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is ISQXQAWAXZZFSD-AYOQOUSVSA-N. The full InChI is InChI=1S/C20H20BrFN2O2/c1-23-17-7-4-13(21)10-16(17)19-15(18(23)11-25)8-9-24(19)20(26)12-2-5-14(22)6-3-12/h2-7,10,15,18-19,25H,8-9,11H2,1H3/t15-,18+,19-/m1/s1.
What are the key properties of [(3aS,4R,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone?
[(3aS,4R,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 419.29 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 134829704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).