N-benzyl-3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)propan-1-amine

C24H25FN2OS — CID 18334635

IUPACN-benzyl-3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)propan-1-amine
SMILESCc1ccc2c(c1C)N(CCCNCc1ccccc1)c1ccc(F)cc1S2=O
InChIInChI=1S/C24H25FN2OS/c1-17-9-12-22-24(18(17)2)27(21-11-10-20(25)15-23(21)29(22)28)14-6-13-26-16-19-7-4-3-5-8-19/h3-5,7-12,15,26H,6,13-14,16H2,1-2H3
InChIKeyYYYYOAFGDKWWLD-UHFFFAOYSA-N
MW408.54 g/mol
LogP5.24
Rot. Bonds6

About N-benzyl-3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)propan-1-amine

N-benzyl-3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)propan-1-amine (PubChem CID 18334635) has the molecular formula C24H25FN2OS and a molecular weight of 408.54 g/mol. Its IUPAC name is N-benzyl-3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)propan-1-amine
PubChem CID18334635
Molecular FormulaC24H25FN2OS
Molecular Weight408.54 g/mol
Exact Mass408.17
IUPAC NameN-benzyl-3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)propan-1-amine
SMILESCc1ccc2c(c1C)N(CCCNCc1ccccc1)c1ccc(F)cc1S2=O
InChIInChI=1S/C24H25FN2OS/c1-17-9-12-22-24(18(17)2)27(21-11-10-20(25)15-23(21)29(22)28)14-6-13-26-16-19-7-4-3-5-8-19/h3-5,7-12,15,26H,6,13-14,16H2,1-2H3
InChIKeyYYYYOAFGDKWWLD-UHFFFAOYSA-N
XLogP5.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)propan-1-amine?
The IUPAC name of N-benzyl-3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)propan-1-amine (CID 18334635) is N-benzyl-3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)propan-1-amine.
What is the SMILES notation for N-benzyl-3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)propan-1-amine?
The canonical SMILES for N-benzyl-3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)propan-1-amine is Cc1ccc2c(c1C)N(CCCNCc1ccccc1)c1ccc(F)cc1S2=O.
What is the InChIKey of N-benzyl-3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)propan-1-amine?
The InChIKey is YYYYOAFGDKWWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2OS/c1-17-9-12-22-24(18(17)2)27(21-11-10-20(25)15-23(21)29(22)28)14-6-13-26-16-19-7-4-3-5-8-19/h3-5,7-12,15,26H,6,13-14,16H2,1-2H3.
What are the key properties of N-benzyl-3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)propan-1-amine?
N-benzyl-3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)propan-1-amine has a molecular weight of 408.54 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)propan-1-amine is sourced from PubChem (CID 18334635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).