1-(2-chloro-3-fluoro-5H-pyrido[3,2-c][1]benzazocin-6-yl)ethanone

C16H12ClFN2O — CID 74393412

IUPAC1-(2-chloro-3-fluoro-5H-pyrido[3,2-c][1]benzazocin-6-yl)ethanone
SMILESCC(=O)N1Cc2cc(F)c(Cl)nc2C=Cc2ccccc21
InChIInChI=1S/C16H12ClFN2O/c1-10(21)20-9-12-8-13(18)16(17)19-14(12)7-6-11-4-2-3-5-15(11)20/h2-8H,9H2,1H3
InChIKeyYTOJMDSNLXDBSG-UHFFFAOYSA-N
MW302.74 g/mol
LogP3.91
Rot. Bonds

About 1-(2-chloro-3-fluoro-5H-pyrido[3,2-c][1]benzazocin-6-yl)ethanone

1-(2-chloro-3-fluoro-5H-pyrido[3,2-c][1]benzazocin-6-yl)ethanone (PubChem CID 74393412) has the molecular formula C16H12ClFN2O and a molecular weight of 302.74 g/mol. Its IUPAC name is 1-(2-chloro-3-fluoro-5H-pyrido[3,2-c][1]benzazocin-6-yl)ethanone.

Molecular Properties

Compound Name1-(2-chloro-3-fluoro-5H-pyrido[3,2-c][1]benzazocin-6-yl)ethanone
PubChem CID74393412
Molecular FormulaC16H12ClFN2O
Molecular Weight302.74 g/mol
Exact Mass302.06
IUPAC Name1-(2-chloro-3-fluoro-5H-pyrido[3,2-c][1]benzazocin-6-yl)ethanone
SMILESCC(=O)N1Cc2cc(F)c(Cl)nc2C=Cc2ccccc21
InChIInChI=1S/C16H12ClFN2O/c1-10(21)20-9-12-8-13(18)16(17)19-14(12)7-6-11-4-2-3-5-15(11)20/h2-8H,9H2,1H3
InChIKeyYTOJMDSNLXDBSG-UHFFFAOYSA-N
XLogP3.91
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluoro-5H-pyrido[3,2-c][1]benzazocin-6-yl)ethanone?
The IUPAC name of 1-(2-chloro-3-fluoro-5H-pyrido[3,2-c][1]benzazocin-6-yl)ethanone (CID 74393412) is 1-(2-chloro-3-fluoro-5H-pyrido[3,2-c][1]benzazocin-6-yl)ethanone.
What is the SMILES notation for 1-(2-chloro-3-fluoro-5H-pyrido[3,2-c][1]benzazocin-6-yl)ethanone?
The canonical SMILES for 1-(2-chloro-3-fluoro-5H-pyrido[3,2-c][1]benzazocin-6-yl)ethanone is CC(=O)N1Cc2cc(F)c(Cl)nc2C=Cc2ccccc21.
What is the InChIKey of 1-(2-chloro-3-fluoro-5H-pyrido[3,2-c][1]benzazocin-6-yl)ethanone?
The InChIKey is YTOJMDSNLXDBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O/c1-10(21)20-9-12-8-13(18)16(17)19-14(12)7-6-11-4-2-3-5-15(11)20/h2-8H,9H2,1H3.
What are the key properties of 1-(2-chloro-3-fluoro-5H-pyrido[3,2-c][1]benzazocin-6-yl)ethanone?
1-(2-chloro-3-fluoro-5H-pyrido[3,2-c][1]benzazocin-6-yl)ethanone has a molecular weight of 302.74 g/mol, XLogP of 3.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluoro-5H-pyrido[3,2-c][1]benzazocin-6-yl)ethanone is sourced from PubChem (CID 74393412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).