3,8-dichloro-9-fluoro-4-methyl-2-(4-methylpiperazin-1-yl)-5,6-dihydro-1-benzazocine

C17H20Cl2FN3 — CID 123879902

IUPAC3,8-dichloro-9-fluoro-4-methyl-2-(4-methylpiperazin-1-yl)-5,6-dihydro-1-benzazocine
SMILESCC1=C(Cl)/C(N2CCN(C)CC2)=N\c2cc(F)c(Cl)cc2CC1
InChIInChI=1S/C17H20Cl2FN3/c1-11-3-4-12-9-13(18)14(20)10-15(12)21-17(16(11)19)23-7-5-22(2)6-8-23/h9-10H,3-8H2,1-2H3/b16-11?,21-17+
InChIKeyWJWPBHQAUHGUMW-PFCJOUCZSA-N
MW356.27 g/mol
LogP4.22
Rot. Bonds

About 3,8-dichloro-9-fluoro-4-methyl-2-(4-methylpiperazin-1-yl)-5,6-dihydro-1-benzazocine

3,8-dichloro-9-fluoro-4-methyl-2-(4-methylpiperazin-1-yl)-5,6-dihydro-1-benzazocine (PubChem CID 123879902) has the molecular formula C17H20Cl2FN3 and a molecular weight of 356.27 g/mol. Its IUPAC name is 3,8-dichloro-9-fluoro-4-methyl-2-(4-methylpiperazin-1-yl)-5,6-dihydro-1-benzazocine.

Molecular Properties

Compound Name3,8-dichloro-9-fluoro-4-methyl-2-(4-methylpiperazin-1-yl)-5,6-dihydro-1-benzazocine
PubChem CID123879902
Molecular FormulaC17H20Cl2FN3
Molecular Weight356.27 g/mol
Exact Mass355.10
IUPAC Name3,8-dichloro-9-fluoro-4-methyl-2-(4-methylpiperazin-1-yl)-5,6-dihydro-1-benzazocine
SMILESCC1=C(Cl)/C(N2CCN(C)CC2)=N\c2cc(F)c(Cl)cc2CC1
InChIInChI=1S/C17H20Cl2FN3/c1-11-3-4-12-9-13(18)14(20)10-15(12)21-17(16(11)19)23-7-5-22(2)6-8-23/h9-10H,3-8H2,1-2H3/b16-11?,21-17+
InChIKeyWJWPBHQAUHGUMW-PFCJOUCZSA-N
XLogP4.22
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,8-dichloro-9-fluoro-4-methyl-2-(4-methylpiperazin-1-yl)-5,6-dihydro-1-benzazocine with MolForge

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Related Compounds

1-(5-chloro-2-fluoro-4-propan-2-ylphenyl)-4-methylpiperazine
CID 166090717
8-chloro-1-methyl-4-(4-methylpiperazin-1-yl)-11,11a-dihydro-10H-imidazo[4,5-c][1]benzazocin-1-ium
CID 90982862
8-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 58475826
8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine;hydrochloride
CID 138399673
1-(3,5-difluoro-4-methylphenyl)-4-methylpiperazine;ethane
CID 177032628
7-chloro-2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzoxazepine
CID 10904166
CID 159628919
CID 159628919
9-chloro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)-3H-pyrimido[1,2-a]quinoxaline
CID 90819090
2-chloro-6-fluoro-3-(4-methylpiperazin-1-yl)quinoxaline
CID 86039288
2,8-difluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 67474881
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpiperazin-1-yl)benzimidazole
CID 83018618
8-bromo-9-fluoro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-3H-pyrimido[1,2-a]quinoxaline
CID 91378649

Frequently Asked Questions

What is the IUPAC name of 3,8-dichloro-9-fluoro-4-methyl-2-(4-methylpiperazin-1-yl)-5,6-dihydro-1-benzazocine?
The IUPAC name of 3,8-dichloro-9-fluoro-4-methyl-2-(4-methylpiperazin-1-yl)-5,6-dihydro-1-benzazocine (CID 123879902) is 3,8-dichloro-9-fluoro-4-methyl-2-(4-methylpiperazin-1-yl)-5,6-dihydro-1-benzazocine.
What is the SMILES notation for 3,8-dichloro-9-fluoro-4-methyl-2-(4-methylpiperazin-1-yl)-5,6-dihydro-1-benzazocine?
The canonical SMILES for 3,8-dichloro-9-fluoro-4-methyl-2-(4-methylpiperazin-1-yl)-5,6-dihydro-1-benzazocine is CC1=C(Cl)/C(N2CCN(C)CC2)=N\c2cc(F)c(Cl)cc2CC1.
What is the InChIKey of 3,8-dichloro-9-fluoro-4-methyl-2-(4-methylpiperazin-1-yl)-5,6-dihydro-1-benzazocine?
The InChIKey is WJWPBHQAUHGUMW-PFCJOUCZSA-N. The full InChI is InChI=1S/C17H20Cl2FN3/c1-11-3-4-12-9-13(18)14(20)10-15(12)21-17(16(11)19)23-7-5-22(2)6-8-23/h9-10H,3-8H2,1-2H3/b16-11?,21-17+.
What are the key properties of 3,8-dichloro-9-fluoro-4-methyl-2-(4-methylpiperazin-1-yl)-5,6-dihydro-1-benzazocine?
3,8-dichloro-9-fluoro-4-methyl-2-(4-methylpiperazin-1-yl)-5,6-dihydro-1-benzazocine has a molecular weight of 356.27 g/mol, XLogP of 4.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dichloro-9-fluoro-4-methyl-2-(4-methylpiperazin-1-yl)-5,6-dihydro-1-benzazocine is sourced from PubChem (CID 123879902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).