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

C23H28FN3O2 — CID 54665829

IUPAC(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
SMILESCC(C)NC(=O)N1CC[C@@H]2[C@H]1c1cc(-c3ccc(F)cc3)ccc1N(C)[C@H]2CO
InChIInChI=1S/C23H28FN3O2/c1-14(2)25-23(29)27-11-10-18-21(13-28)26(3)20-9-6-16(12-19(20)22(18)27)15-4-7-17(24)8-5-15/h4-9,12,14,18,21-22,28H,10-11,13H2,1-3H3,(H,25,29)/t18-,21-,22-/m0/s1
InChIKeySDHIXLMLLKTSTH-NYVOZVTQSA-N
MW397.49 g/mol
LogP3.78
Rot. Bonds3

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

(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide (PubChem CID 54665829) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is (3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide.

Molecular Properties

Compound Name(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
PubChem CID54665829
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
SMILESCC(C)NC(=O)N1CC[C@@H]2[C@H]1c1cc(-c3ccc(F)cc3)ccc1N(C)[C@H]2CO
InChIInChI=1S/C23H28FN3O2/c1-14(2)25-23(29)27-11-10-18-21(13-28)26(3)20-9-6-16(12-19(20)22(18)27)15-4-7-17(24)8-5-15/h4-9,12,14,18,21-22,28H,10-11,13H2,1-3H3,(H,25,29)/t18-,21-,22-/m0/s1
InChIKeySDHIXLMLLKTSTH-NYVOZVTQSA-N
XLogP3.78
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-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,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The IUPAC name of (3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide (CID 54665829) is (3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide.
What is the SMILES notation for (3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The canonical SMILES for (3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide is CC(C)NC(=O)N1CC[C@@H]2[C@H]1c1cc(-c3ccc(F)cc3)ccc1N(C)[C@H]2CO.
What is the InChIKey of (3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The InChIKey is SDHIXLMLLKTSTH-NYVOZVTQSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-14(2)25-23(29)27-11-10-18-21(13-28)26(3)20-9-6-16(12-19(20)22(18)27)15-4-7-17(24)8-5-15/h4-9,12,14,18,21-22,28H,10-11,13H2,1-3H3,(H,25,29)/t18-,21-,22-/m0/s1.
What are the key properties of (3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide has a molecular weight of 397.49 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide is sourced from PubChem (CID 54665829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).