5-[7-chloro-2-methyl-1,1-dioxo-5-phenyl-3-(propan-2-yloxymethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid

C26H26ClFN2O5S — CID 174212016

IUPAC5-[7-chloro-2-methyl-1,1-dioxo-5-phenyl-3-(propan-2-yloxymethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
SMILESCC(C)OCC1CN(c2ccccc2)c2cc(Cl)c(-c3ccc(F)c(C(=O)O)c3)cc2S(=O)(=O)N1C
InChIInChI=1S/C26H26ClFN2O5S/c1-16(2)35-15-19-14-30(18-7-5-4-6-8-18)24-13-22(27)20(12-25(24)36(33,34)29(19)3)17-9-10-23(28)21(11-17)26(31)32/h4-13,16,19H,14-15H2,1-3H3,(H,31,32)
InChIKeyODLUHJRJQKOQEL-UHFFFAOYSA-N
MW533.02 g/mol
LogP5.41
Rot. Bonds6

About 5-[7-chloro-2-methyl-1,1-dioxo-5-phenyl-3-(propan-2-yloxymethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid

5-[7-chloro-2-methyl-1,1-dioxo-5-phenyl-3-(propan-2-yloxymethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid (PubChem CID 174212016) has the molecular formula C26H26ClFN2O5S and a molecular weight of 533.02 g/mol. Its IUPAC name is 5-[7-chloro-2-methyl-1,1-dioxo-5-phenyl-3-(propan-2-yloxymethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[7-chloro-2-methyl-1,1-dioxo-5-phenyl-3-(propan-2-yloxymethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
PubChem CID174212016
Molecular FormulaC26H26ClFN2O5S
Molecular Weight533.02 g/mol
Exact Mass532.12
IUPAC Name5-[7-chloro-2-methyl-1,1-dioxo-5-phenyl-3-(propan-2-yloxymethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
SMILESCC(C)OCC1CN(c2ccccc2)c2cc(Cl)c(-c3ccc(F)c(C(=O)O)c3)cc2S(=O)(=O)N1C
InChIInChI=1S/C26H26ClFN2O5S/c1-16(2)35-15-19-14-30(18-7-5-4-6-8-18)24-13-22(27)20(12-25(24)36(33,34)29(19)3)17-9-10-23(28)21(11-17)26(31)32/h4-13,16,19H,14-15H2,1-3H3,(H,31,32)
InChIKeyODLUHJRJQKOQEL-UHFFFAOYSA-N
XLogP5.41
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.02
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[7-chloro-2-methyl-1,1-dioxo-5-phenyl-3-(propan-2-yloxymethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid with MolForge

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Related Compounds

5-[(3R)-7-chloro-2-methyl-1,1-dioxo-5-phenyl-3-propan-2-yl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
CID 170964246
5-[(3S)-7-chloro-2-methyl-1,1-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
CID 171450566
5-[(3R)-3-tert-butyl-7-chloro-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
CID 170963765
5-[7-chloro-1,1-dihydroxy-3-(hydroxymethyl)-2-methyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
CID 174207216
5-[(3S)-7-chloro-2-methyl-3-(oxan-2-yl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
CID 170963821
5-(3-butyl-7-formyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid
CID 170963923
5-[3-butyl-2-methyl-1,1-dioxo-5-phenyl-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
CID 170963664
3-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]benzenesulfonic acid
CID 170963564
5-[7-chloro-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,5,2-benzothiazaphosphepin-8-yl]-2-fluorobenzoic acid
CID 170964071
5-[(3R)-3-cyclohexyl-7-(2-fluorophenoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
CID 170963608
5-[3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-[1-(propan-2-ylcarbamoyl)piperidin-4-yl]oxy-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
CID 174213282
5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(phenylcarbamoylamino)benzoic acid
CID 170963669

Frequently Asked Questions

What is the IUPAC name of 5-[7-chloro-2-methyl-1,1-dioxo-5-phenyl-3-(propan-2-yloxymethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid?
The IUPAC name of 5-[7-chloro-2-methyl-1,1-dioxo-5-phenyl-3-(propan-2-yloxymethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid (CID 174212016) is 5-[7-chloro-2-methyl-1,1-dioxo-5-phenyl-3-(propan-2-yloxymethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[7-chloro-2-methyl-1,1-dioxo-5-phenyl-3-(propan-2-yloxymethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[7-chloro-2-methyl-1,1-dioxo-5-phenyl-3-(propan-2-yloxymethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid is CC(C)OCC1CN(c2ccccc2)c2cc(Cl)c(-c3ccc(F)c(C(=O)O)c3)cc2S(=O)(=O)N1C.
What is the InChIKey of 5-[7-chloro-2-methyl-1,1-dioxo-5-phenyl-3-(propan-2-yloxymethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid?
The InChIKey is ODLUHJRJQKOQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O5S/c1-16(2)35-15-19-14-30(18-7-5-4-6-8-18)24-13-22(27)20(12-25(24)36(33,34)29(19)3)17-9-10-23(28)21(11-17)26(31)32/h4-13,16,19H,14-15H2,1-3H3,(H,31,32).
What are the key properties of 5-[7-chloro-2-methyl-1,1-dioxo-5-phenyl-3-(propan-2-yloxymethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid?
5-[7-chloro-2-methyl-1,1-dioxo-5-phenyl-3-(propan-2-yloxymethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid has a molecular weight of 533.02 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-chloro-2-methyl-1,1-dioxo-5-phenyl-3-(propan-2-yloxymethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 174212016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).