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

C25H25FN4O — CID 127031154

IUPAC(1R,3R)-3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESFc1cccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)c1
InChIInChI=1S/C25H25FN4O/c26-17-5-3-4-16(12-17)22-14-27-25(30-22)21-13-19-18-6-1-2-7-20(18)28-24(19)23(29-21)15-8-10-31-11-9-15/h1-7,12,14-15,21,23,28-29H,8-11,13H2,(H,27,30)/t21-,23-/m1/s1
InChIKeyDNITWLZAUQRPQG-FYYLOGMGSA-N
MW416.50 g/mol
LogP5.05
Rot. Bonds3

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

(1R,3R)-3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 127031154) has the molecular formula C25H25FN4O and a molecular weight of 416.50 g/mol. Its IUPAC name is (1R,3R)-3-[5-(3-fluorophenyl)-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-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID127031154
Molecular FormulaC25H25FN4O
Molecular Weight416.50 g/mol
Exact Mass416.20
IUPAC Name(1R,3R)-3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESFc1cccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)c1
InChIInChI=1S/C25H25FN4O/c26-17-5-3-4-16(12-17)22-14-27-25(30-22)21-13-19-18-6-1-2-7-20(18)28-24(19)23(29-21)15-8-10-31-11-9-15/h1-7,12,14-15,21,23,28-29H,8-11,13H2,(H,27,30)/t21-,23-/m1/s1
InChIKeyDNITWLZAUQRPQG-FYYLOGMGSA-N
XLogP5.05
TPSA65.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-3-[5-(3-fluorophenyl)-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-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 127031154) is (1R,3R)-3-[5-(3-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Fc1cccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)c1.
What is the InChIKey of (1R,3R)-3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is DNITWLZAUQRPQG-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H25FN4O/c26-17-5-3-4-16(12-17)22-14-27-25(30-22)21-13-19-18-6-1-2-7-20(18)28-24(19)23(29-21)15-8-10-31-11-9-15/h1-7,12,14-15,21,23,28-29H,8-11,13H2,(H,27,30)/t21-,23-/m1/s1.
What are the key properties of (1R,3R)-3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(1R,3R)-3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 416.50 g/mol, XLogP of 5.05, 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-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 127031154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).