1-(2-acetyl-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-[(6-fluoro-3-pyridinyl)methoxy]pyridin-2-one

C25H23FN4O3 — CID 130231421

IUPAC1-(2-acetyl-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-[(6-fluoro-3-pyridinyl)methoxy]pyridin-2-one
SMILESCC(=O)N1CCc2c(c3ccc(-n4ccc(OCc5ccc(F)nc5)cc4=O)cc3n2C)C1
InChIInChI=1S/C25H23FN4O3/c1-16(31)29-9-8-22-21(14-29)20-5-4-18(11-23(20)28(22)2)30-10-7-19(12-25(30)32)33-15-17-3-6-24(26)27-13-17/h3-7,10-13H,8-9,14-15H2,1-2H3
InChIKeyZBNSEBGIHMTTSI-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.35
Rot. Bonds4

About 1-(2-acetyl-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-[(6-fluoro-3-pyridinyl)methoxy]pyridin-2-one

1-(2-acetyl-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-[(6-fluoro-3-pyridinyl)methoxy]pyridin-2-one (PubChem CID 130231421) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is 1-(2-acetyl-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-[(6-fluoro-3-pyridinyl)methoxy]pyridin-2-one.

Molecular Properties

Compound Name1-(2-acetyl-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-[(6-fluoro-3-pyridinyl)methoxy]pyridin-2-one
PubChem CID130231421
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC Name1-(2-acetyl-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-[(6-fluoro-3-pyridinyl)methoxy]pyridin-2-one
SMILESCC(=O)N1CCc2c(c3ccc(-n4ccc(OCc5ccc(F)nc5)cc4=O)cc3n2C)C1
InChIInChI=1S/C25H23FN4O3/c1-16(31)29-9-8-22-21(14-29)20-5-4-18(11-23(20)28(22)2)30-10-7-19(12-25(30)32)33-15-17-3-6-24(26)27-13-17/h3-7,10-13H,8-9,14-15H2,1-2H3
InChIKeyZBNSEBGIHMTTSI-UHFFFAOYSA-N
XLogP3.35
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-[(6-fluoro-3-pyridinyl)methoxy]pyridin-2-one?
The IUPAC name of 1-(2-acetyl-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-[(6-fluoro-3-pyridinyl)methoxy]pyridin-2-one (CID 130231421) is 1-(2-acetyl-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-[(6-fluoro-3-pyridinyl)methoxy]pyridin-2-one.
What is the SMILES notation for 1-(2-acetyl-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-[(6-fluoro-3-pyridinyl)methoxy]pyridin-2-one?
The canonical SMILES for 1-(2-acetyl-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-[(6-fluoro-3-pyridinyl)methoxy]pyridin-2-one is CC(=O)N1CCc2c(c3ccc(-n4ccc(OCc5ccc(F)nc5)cc4=O)cc3n2C)C1.
What is the InChIKey of 1-(2-acetyl-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-[(6-fluoro-3-pyridinyl)methoxy]pyridin-2-one?
The InChIKey is ZBNSEBGIHMTTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c1-16(31)29-9-8-22-21(14-29)20-5-4-18(11-23(20)28(22)2)30-10-7-19(12-25(30)32)33-15-17-3-6-24(26)27-13-17/h3-7,10-13H,8-9,14-15H2,1-2H3.
What are the key properties of 1-(2-acetyl-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-[(6-fluoro-3-pyridinyl)methoxy]pyridin-2-one?
1-(2-acetyl-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-[(6-fluoro-3-pyridinyl)methoxy]pyridin-2-one has a molecular weight of 446.48 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-[(6-fluoro-3-pyridinyl)methoxy]pyridin-2-one is sourced from PubChem (CID 130231421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).