(1R,3R)-3-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C25H24F2N4O — CID 127030230

IUPAC(1R,3R)-3-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESFc1ccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)cc1F
InChIInChI=1S/C25H24F2N4O/c26-18-6-5-15(11-19(18)27)22-13-28-25(31-22)21-12-17-16-3-1-2-4-20(16)29-24(17)23(30-21)14-7-9-32-10-8-14/h1-6,11,13-14,21,23,29-30H,7-10,12H2,(H,28,31)/t21-,23-/m1/s1
InChIKeyZLYIXARJBBRFDR-FYYLOGMGSA-N
MW434.49 g/mol
LogP5.19
Rot. Bonds3

About (1R,3R)-3-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

(1R,3R)-3-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 127030230) has the molecular formula C25H24F2N4O and a molecular weight of 434.49 g/mol. Its IUPAC name is (1R,3R)-3-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R,3R)-3-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID127030230
Molecular FormulaC25H24F2N4O
Molecular Weight434.49 g/mol
Exact Mass434.19
IUPAC Name(1R,3R)-3-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESFc1ccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)cc1F
InChIInChI=1S/C25H24F2N4O/c26-18-6-5-15(11-19(18)27)22-13-28-25(31-22)21-12-17-16-3-1-2-4-20(16)29-24(17)23(30-21)14-7-9-32-10-8-14/h1-6,11,13-14,21,23,29-30H,7-10,12H2,(H,28,31)/t21-,23-/m1/s1
InChIKeyZLYIXARJBBRFDR-FYYLOGMGSA-N
XLogP5.19
TPSA65.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (1R,3R)-3-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole 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 (1R,3R)-3-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (1R,3R)-3-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 127030230) is (1R,3R)-3-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for (1R,3R)-3-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (1R,3R)-3-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Fc1ccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)cc1F.
What is the InChIKey of (1R,3R)-3-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is ZLYIXARJBBRFDR-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H24F2N4O/c26-18-6-5-15(11-19(18)27)22-13-28-25(31-22)21-12-17-16-3-1-2-4-20(16)29-24(17)23(30-21)14-7-9-32-10-8-14/h1-6,11,13-14,21,23,29-30H,7-10,12H2,(H,28,31)/t21-,23-/m1/s1.
What are the key properties of (1R,3R)-3-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(1R,3R)-3-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 434.49 g/mol, XLogP of 5.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-3-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 127030230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).