4-[(6-fluoro-3-pyridinyl)methoxy]-1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)pyridin-2-one

C23H21FN4O2 — CID 90292875

IUPAC4-[(6-fluoro-3-pyridinyl)methoxy]-1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)pyridin-2-one
SMILESCn1c2c(c3ccc(-n4ccc(OCc5ccc(F)nc5)cc4=O)cc31)CCNC2
InChIInChI=1S/C23H21FN4O2/c1-27-20-10-16(3-4-18(20)19-6-8-25-13-21(19)27)28-9-7-17(11-23(28)29)30-14-15-2-5-22(24)26-12-15/h2-5,7,9-12,25H,6,8,13-14H2,1H3
InChIKeyGGPPAHTWKUDUEW-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.09
Rot. Bonds4

About 4-[(6-fluoro-3-pyridinyl)methoxy]-1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)pyridin-2-one

4-[(6-fluoro-3-pyridinyl)methoxy]-1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)pyridin-2-one (PubChem CID 90292875) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 4-[(6-fluoro-3-pyridinyl)methoxy]-1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)pyridin-2-one.

Molecular Properties

Compound Name4-[(6-fluoro-3-pyridinyl)methoxy]-1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)pyridin-2-one
PubChem CID90292875
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Name4-[(6-fluoro-3-pyridinyl)methoxy]-1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)pyridin-2-one
SMILESCn1c2c(c3ccc(-n4ccc(OCc5ccc(F)nc5)cc4=O)cc31)CCNC2
InChIInChI=1S/C23H21FN4O2/c1-27-20-10-16(3-4-18(20)19-6-8-25-13-21(19)27)28-9-7-17(11-23(28)29)30-14-15-2-5-22(24)26-12-15/h2-5,7,9-12,25H,6,8,13-14H2,1H3
InChIKeyGGPPAHTWKUDUEW-UHFFFAOYSA-N
XLogP3.09
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
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 4-[(6-fluoro-3-pyridinyl)methoxy]-1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)pyridin-2-one?
The IUPAC name of 4-[(6-fluoro-3-pyridinyl)methoxy]-1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)pyridin-2-one (CID 90292875) is 4-[(6-fluoro-3-pyridinyl)methoxy]-1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)pyridin-2-one.
What is the SMILES notation for 4-[(6-fluoro-3-pyridinyl)methoxy]-1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)pyridin-2-one?
The canonical SMILES for 4-[(6-fluoro-3-pyridinyl)methoxy]-1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)pyridin-2-one is Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)nc5)cc4=O)cc31)CCNC2.
What is the InChIKey of 4-[(6-fluoro-3-pyridinyl)methoxy]-1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)pyridin-2-one?
The InChIKey is GGPPAHTWKUDUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c1-27-20-10-16(3-4-18(20)19-6-8-25-13-21(19)27)28-9-7-17(11-23(28)29)30-14-15-2-5-22(24)26-12-15/h2-5,7,9-12,25H,6,8,13-14H2,1H3.
What are the key properties of 4-[(6-fluoro-3-pyridinyl)methoxy]-1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)pyridin-2-one?
4-[(6-fluoro-3-pyridinyl)methoxy]-1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)pyridin-2-one has a molecular weight of 404.45 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-fluoro-3-pyridinyl)methoxy]-1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)pyridin-2-one is sourced from PubChem (CID 90292875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).