1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(5-fluoro-2-pyridinyl)pyridin-2-one

C23H21FN4O — CID 52944068

IUPAC1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(5-fluoro-2-pyridinyl)pyridin-2-one
SMILESCN1CCc2c(n(C)c3cc(-n4ccc(-c5ccc(F)cn5)cc4=O)ccc23)C1
InChIInChI=1S/C23H21FN4O/c1-26-9-8-19-18-5-4-17(12-21(18)27(2)22(19)14-26)28-10-7-15(11-23(28)29)20-6-3-16(24)13-25-20/h3-7,10-13H,8-9,14H2,1-2H3
InChIKeyHCKAAUAUOFIPMF-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.52
Rot. Bonds2

About 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(5-fluoro-2-pyridinyl)pyridin-2-one

1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(5-fluoro-2-pyridinyl)pyridin-2-one (PubChem CID 52944068) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(5-fluoro-2-pyridinyl)pyridin-2-one.

Molecular Properties

Compound Name1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(5-fluoro-2-pyridinyl)pyridin-2-one
PubChem CID52944068
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC Name1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(5-fluoro-2-pyridinyl)pyridin-2-one
SMILESCN1CCc2c(n(C)c3cc(-n4ccc(-c5ccc(F)cn5)cc4=O)ccc23)C1
InChIInChI=1S/C23H21FN4O/c1-26-9-8-19-18-5-4-17(12-21(18)27(2)22(19)14-26)28-10-7-15(11-23(28)29)20-6-3-16(24)13-25-20/h3-7,10-13H,8-9,14H2,1-2H3
InChIKeyHCKAAUAUOFIPMF-UHFFFAOYSA-N
XLogP3.52
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(5-fluoro-2-pyridinyl)pyridin-2-one?
The IUPAC name of 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(5-fluoro-2-pyridinyl)pyridin-2-one (CID 52944068) is 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(5-fluoro-2-pyridinyl)pyridin-2-one.
What is the SMILES notation for 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(5-fluoro-2-pyridinyl)pyridin-2-one?
The canonical SMILES for 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(5-fluoro-2-pyridinyl)pyridin-2-one is CN1CCc2c(n(C)c3cc(-n4ccc(-c5ccc(F)cn5)cc4=O)ccc23)C1.
What is the InChIKey of 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(5-fluoro-2-pyridinyl)pyridin-2-one?
The InChIKey is HCKAAUAUOFIPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O/c1-26-9-8-19-18-5-4-17(12-21(18)27(2)22(19)14-26)28-10-7-15(11-23(28)29)20-6-3-16(24)13-25-20/h3-7,10-13H,8-9,14H2,1-2H3.
What are the key properties of 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(5-fluoro-2-pyridinyl)pyridin-2-one?
1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(5-fluoro-2-pyridinyl)pyridin-2-one has a molecular weight of 388.45 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(5-fluoro-2-pyridinyl)pyridin-2-one is sourced from PubChem (CID 52944068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).