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

C26H26FN3O2 — CID 134829725

IUPAC1-[(3aR,4S,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone
SMILESCN1c2ccc(-c3ccccc3F)cc2[C@@H]2[C@@H](CCN2C(=O)Cc2ccccn2)[C@H]1CO
InChIInChI=1S/C26H26FN3O2/c1-29-23-10-9-17(19-7-2-3-8-22(19)27)14-21(23)26-20(24(29)16-31)11-13-30(26)25(32)15-18-6-4-5-12-28-18/h2-10,12,14,20,24,26,31H,11,13,15-16H2,1H3/t20-,24+,26-/m0/s1
InChIKeyKVGREMBJHWKQAV-KHMOSXFSSA-N
MW431.51 g/mol
LogP3.83
Rot. Bonds4

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

1-[(3aR,4S,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone (PubChem CID 134829725) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is 1-[(3aR,4S,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[(3aR,4S,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone
PubChem CID134829725
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Name1-[(3aR,4S,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone
SMILESCN1c2ccc(-c3ccccc3F)cc2[C@@H]2[C@@H](CCN2C(=O)Cc2ccccn2)[C@H]1CO
InChIInChI=1S/C26H26FN3O2/c1-29-23-10-9-17(19-7-2-3-8-22(19)27)14-21(23)26-20(24(29)16-31)11-13-30(26)25(32)15-18-6-4-5-12-28-18/h2-10,12,14,20,24,26,31H,11,13,15-16H2,1H3/t20-,24+,26-/m0/s1
InChIKeyKVGREMBJHWKQAV-KHMOSXFSSA-N
XLogP3.83
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[(3aR,4S,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone (CID 134829725) is 1-[(3aR,4S,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[(3aR,4S,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[(3aR,4S,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone is CN1c2ccc(-c3ccccc3F)cc2[C@@H]2[C@@H](CCN2C(=O)Cc2ccccn2)[C@H]1CO.
What is the InChIKey of 1-[(3aR,4S,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone?
The InChIKey is KVGREMBJHWKQAV-KHMOSXFSSA-N. The full InChI is InChI=1S/C26H26FN3O2/c1-29-23-10-9-17(19-7-2-3-8-22(19)27)14-21(23)26-20(24(29)16-31)11-13-30(26)25(32)15-18-6-4-5-12-28-18/h2-10,12,14,20,24,26,31H,11,13,15-16H2,1H3/t20-,24+,26-/m0/s1.
What are the key properties of 1-[(3aR,4S,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone?
1-[(3aR,4S,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone has a molecular weight of 431.51 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4S,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 134829725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).