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

C25H27FN2OS — CID 20633053

IUPAC3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-(2-phenylethyl)propan-1-amine
SMILESCc1ccc2c(c1C)N(CCCNCCc1ccccc1)c1ccc(F)cc1S2=O
InChIInChI=1S/C25H27FN2OS/c1-18-9-12-23-25(19(18)2)28(22-11-10-21(26)17-24(22)30(23)29)16-6-14-27-15-13-20-7-4-3-5-8-20/h3-5,7-12,17,27H,6,13-16H2,1-2H3
InChIKeyYLWPPTBKOCBOQV-UHFFFAOYSA-N
MW422.57 g/mol
LogP5.28
Rot. Bonds7

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

3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-(2-phenylethyl)propan-1-amine (PubChem CID 20633053) has the molecular formula C25H27FN2OS and a molecular weight of 422.57 g/mol. Its IUPAC name is 3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-(2-phenylethyl)propan-1-amine.

Molecular Properties

Compound Name3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-(2-phenylethyl)propan-1-amine
PubChem CID20633053
Molecular FormulaC25H27FN2OS
Molecular Weight422.57 g/mol
Exact Mass422.18
IUPAC Name3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-(2-phenylethyl)propan-1-amine
SMILESCc1ccc2c(c1C)N(CCCNCCc1ccccc1)c1ccc(F)cc1S2=O
InChIInChI=1S/C25H27FN2OS/c1-18-9-12-23-25(19(18)2)28(22-11-10-21(26)17-24(22)30(23)29)16-6-14-27-15-13-20-7-4-3-5-8-20/h3-5,7-12,17,27H,6,13-16H2,1-2H3
InChIKeyYLWPPTBKOCBOQV-UHFFFAOYSA-N
XLogP5.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.28
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 3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-(2-phenylethyl)propan-1-amine?
The IUPAC name of 3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-(2-phenylethyl)propan-1-amine (CID 20633053) is 3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-(2-phenylethyl)propan-1-amine.
What is the SMILES notation for 3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-(2-phenylethyl)propan-1-amine?
The canonical SMILES for 3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-(2-phenylethyl)propan-1-amine is Cc1ccc2c(c1C)N(CCCNCCc1ccccc1)c1ccc(F)cc1S2=O.
What is the InChIKey of 3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-(2-phenylethyl)propan-1-amine?
The InChIKey is YLWPPTBKOCBOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2OS/c1-18-9-12-23-25(19(18)2)28(22-11-10-21(26)17-24(22)30(23)29)16-6-14-27-15-13-20-7-4-3-5-8-20/h3-5,7-12,17,27H,6,13-16H2,1-2H3.
What are the key properties of 3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-(2-phenylethyl)propan-1-amine?
3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-(2-phenylethyl)propan-1-amine has a molecular weight of 422.57 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-(2-phenylethyl)propan-1-amine is sourced from PubChem (CID 20633053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).