6-fluoro-2-[(2-fluorophenyl)methyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one

C18H14F2N2O — CID 68598740

IUPAC6-fluoro-2-[(2-fluorophenyl)methyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one
SMILESO=C1c2[nH]c3ccc(F)cc3c2CCN1Cc1ccccc1F
InChIInChI=1S/C18H14F2N2O/c19-12-5-6-16-14(9-12)13-7-8-22(18(23)17(13)21-16)10-11-3-1-2-4-15(11)20/h1-6,9,21H,7-8,10H2
InChIKeyABMQPOHXCLYZDW-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.64
Rot. Bonds2

About 6-fluoro-2-[(2-fluorophenyl)methyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one

6-fluoro-2-[(2-fluorophenyl)methyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one (PubChem CID 68598740) has the molecular formula C18H14F2N2O and a molecular weight of 312.32 g/mol. Its IUPAC name is 6-fluoro-2-[(2-fluorophenyl)methyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name6-fluoro-2-[(2-fluorophenyl)methyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one
PubChem CID68598740
Molecular FormulaC18H14F2N2O
Molecular Weight312.32 g/mol
Exact Mass312.11
IUPAC Name6-fluoro-2-[(2-fluorophenyl)methyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one
SMILESO=C1c2[nH]c3ccc(F)cc3c2CCN1Cc1ccccc1F
InChIInChI=1S/C18H14F2N2O/c19-12-5-6-16-14(9-12)13-7-8-22(18(23)17(13)21-16)10-11-3-1-2-4-15(11)20/h1-6,9,21H,7-8,10H2
InChIKeyABMQPOHXCLYZDW-UHFFFAOYSA-N
XLogP3.64
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 6-fluoro-2-[(2-fluorophenyl)methyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one?
The IUPAC name of 6-fluoro-2-[(2-fluorophenyl)methyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one (CID 68598740) is 6-fluoro-2-[(2-fluorophenyl)methyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one.
What is the SMILES notation for 6-fluoro-2-[(2-fluorophenyl)methyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one?
The canonical SMILES for 6-fluoro-2-[(2-fluorophenyl)methyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one is O=C1c2[nH]c3ccc(F)cc3c2CCN1Cc1ccccc1F.
What is the InChIKey of 6-fluoro-2-[(2-fluorophenyl)methyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one?
The InChIKey is ABMQPOHXCLYZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O/c19-12-5-6-16-14(9-12)13-7-8-22(18(23)17(13)21-16)10-11-3-1-2-4-15(11)20/h1-6,9,21H,7-8,10H2.
What are the key properties of 6-fluoro-2-[(2-fluorophenyl)methyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one?
6-fluoro-2-[(2-fluorophenyl)methyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one has a molecular weight of 312.32 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[(2-fluorophenyl)methyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one is sourced from PubChem (CID 68598740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).