(3aR,4S,9bS)-8-bromo-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide

C20H21BrFN3O2 — CID 54665602

IUPAC(3aR,4S,9bS)-8-bromo-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
SMILESCN1c2ccc(Br)cc2[C@@H]2[C@@H](CCN2C(=O)Nc2ccc(F)cc2)[C@H]1CO
InChIInChI=1S/C20H21BrFN3O2/c1-24-17-7-2-12(21)10-16(17)19-15(18(24)11-26)8-9-25(19)20(27)23-14-5-3-13(22)4-6-14/h2-7,10,15,18-19,26H,8-9,11H2,1H3,(H,23,27)/t15-,18+,19-/m0/s1
InChIKeyGRWHDEVQXYWGPB-IPELMVKDSA-N
MW434.31 g/mol
LogP3.99
Rot. Bonds2

About (3aR,4S,9bS)-8-bromo-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide

(3aR,4S,9bS)-8-bromo-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide (PubChem CID 54665602) has the molecular formula C20H21BrFN3O2 and a molecular weight of 434.31 g/mol. Its IUPAC name is (3aR,4S,9bS)-8-bromo-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide.

Molecular Properties

Compound Name(3aR,4S,9bS)-8-bromo-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
PubChem CID54665602
Molecular FormulaC20H21BrFN3O2
Molecular Weight434.31 g/mol
Exact Mass433.08
IUPAC Name(3aR,4S,9bS)-8-bromo-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
SMILESCN1c2ccc(Br)cc2[C@@H]2[C@@H](CCN2C(=O)Nc2ccc(F)cc2)[C@H]1CO
InChIInChI=1S/C20H21BrFN3O2/c1-24-17-7-2-12(21)10-16(17)19-15(18(24)11-26)8-9-25(19)20(27)23-14-5-3-13(22)4-6-14/h2-7,10,15,18-19,26H,8-9,11H2,1H3,(H,23,27)/t15-,18+,19-/m0/s1
InChIKeyGRWHDEVQXYWGPB-IPELMVKDSA-N
XLogP3.99
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.31
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-8-bromo-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The IUPAC name of (3aR,4S,9bS)-8-bromo-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide (CID 54665602) is (3aR,4S,9bS)-8-bromo-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide.
What is the SMILES notation for (3aR,4S,9bS)-8-bromo-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The canonical SMILES for (3aR,4S,9bS)-8-bromo-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide is CN1c2ccc(Br)cc2[C@@H]2[C@@H](CCN2C(=O)Nc2ccc(F)cc2)[C@H]1CO.
What is the InChIKey of (3aR,4S,9bS)-8-bromo-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The InChIKey is GRWHDEVQXYWGPB-IPELMVKDSA-N. The full InChI is InChI=1S/C20H21BrFN3O2/c1-24-17-7-2-12(21)10-16(17)19-15(18(24)11-26)8-9-25(19)20(27)23-14-5-3-13(22)4-6-14/h2-7,10,15,18-19,26H,8-9,11H2,1H3,(H,23,27)/t15-,18+,19-/m0/s1.
What are the key properties of (3aR,4S,9bS)-8-bromo-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
(3aR,4S,9bS)-8-bromo-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide has a molecular weight of 434.31 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-8-bromo-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide is sourced from PubChem (CID 54665602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).