1-[7-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propane-2-sulfinate

C24H19F4N2O3S- — CID 146240525

IUPAC1-[7-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propane-2-sulfinate
SMILESCC(Cc1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1ccc(F)cc1C(F)(F)F)S(=O)[O-]
InChIInChI=1S/C24H20F4N2O3S/c1-13(34(32)33)7-14-3-5-17-19(8-14)20-12-30(2)22(31)9-15(20)11-29-23(17)18-6-4-16(25)10-21(18)24(26,27)28/h3-6,8-10,12-13H,7,11H2,1-2H3,(H,32,33)/p-1
InChIKeyAUJMDTIVCRCUGK-UHFFFAOYSA-M
MW491.49 g/mol
LogP4.37
Rot. Bonds4

About 1-[7-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propane-2-sulfinate

1-[7-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propane-2-sulfinate (PubChem CID 146240525) has the molecular formula C24H19F4N2O3S- and a molecular weight of 491.49 g/mol. Its IUPAC name is 1-[7-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propane-2-sulfinate.

Molecular Properties

Compound Name1-[7-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propane-2-sulfinate
PubChem CID146240525
Molecular FormulaC24H19F4N2O3S-
Molecular Weight491.49 g/mol
Exact Mass491.11
IUPAC Name1-[7-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propane-2-sulfinate
SMILESCC(Cc1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1ccc(F)cc1C(F)(F)F)S(=O)[O-]
InChIInChI=1S/C24H20F4N2O3S/c1-13(34(32)33)7-14-3-5-17-19(8-14)20-12-30(2)22(31)9-15(20)11-29-23(17)18-6-4-16(25)10-21(18)24(26,27)28/h3-6,8-10,12-13H,7,11H2,1-2H3,(H,32,33)/p-1
InChIKeyAUJMDTIVCRCUGK-UHFFFAOYSA-M
XLogP4.37
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
CID 134514631
10-amino-7-(4-chlorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
CID 139493505
(5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one;hydrate
CID 142346532
2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-sulfidoazirine
CID 143923811
2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-(methylsulfonylmethyl)pyridine
CID 74250665
3-benzyl-5-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylimidazol-4-amine
CID 113268833
azanide;2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-sulfidoazirine;tungsten(2+)
CID 143923810
3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole
CID 163359380
[7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]methylsulfonylmethyl N-tert-butylcarbamate
CID 139486966
(5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide
CID 134514275
5-amino-1-methyl-4-(trifluoromethyl)pyridin-2-one
CID 105445630
1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride
CID 171166040

Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propane-2-sulfinate?
The IUPAC name of 1-[7-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propane-2-sulfinate (CID 146240525) is 1-[7-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propane-2-sulfinate.
What is the SMILES notation for 1-[7-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propane-2-sulfinate?
The canonical SMILES for 1-[7-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propane-2-sulfinate is CC(Cc1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1ccc(F)cc1C(F)(F)F)S(=O)[O-].
What is the InChIKey of 1-[7-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propane-2-sulfinate?
The InChIKey is AUJMDTIVCRCUGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20F4N2O3S/c1-13(34(32)33)7-14-3-5-17-19(8-14)20-12-30(2)22(31)9-15(20)11-29-23(17)18-6-4-16(25)10-21(18)24(26,27)28/h3-6,8-10,12-13H,7,11H2,1-2H3,(H,32,33)/p-1.
What are the key properties of 1-[7-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propane-2-sulfinate?
1-[7-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propane-2-sulfinate has a molecular weight of 491.49 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propane-2-sulfinate is sourced from PubChem (CID 146240525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).