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

C25H24ClFN2O4S — CID 170964246

IUPAC5-[(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
SMILESCC(C)[C@@H]1CN(c2ccccc2)c2cc(Cl)c(-c3ccc(F)c(C(=O)O)c3)cc2S(=O)(=O)N1C
InChIInChI=1S/C25H24ClFN2O4S/c1-15(2)23-14-29(17-7-5-4-6-8-17)22-13-20(26)18(12-24(22)34(32,33)28(23)3)16-9-10-21(27)19(11-16)25(30)31/h4-13,15,23H,14H2,1-3H3,(H,30,31)/t23-/m0/s1
InChIKeyYPJQMNCTIBSRSY-QHCPKHFHSA-N
MW503.00 g/mol
LogP5.64
Rot. Bonds4

About 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

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 (PubChem CID 170964246) has the molecular formula C25H24ClFN2O4S and a molecular weight of 503.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID170964246
Molecular FormulaC25H24ClFN2O4S
Molecular Weight503.00 g/mol
Exact Mass502.11
IUPAC Name5-[(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
SMILESCC(C)[C@@H]1CN(c2ccccc2)c2cc(Cl)c(-c3ccc(F)c(C(=O)O)c3)cc2S(=O)(=O)N1C
InChIInChI=1S/C25H24ClFN2O4S/c1-15(2)23-14-29(17-7-5-4-6-8-17)22-13-20(26)18(12-24(22)34(32,33)28(23)3)16-9-10-21(27)19(11-16)25(30)31/h4-13,15,23H,14H2,1-3H3,(H,30,31)/t23-/m0/s1
InChIKeyYPJQMNCTIBSRSY-QHCPKHFHSA-N
XLogP5.64
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.00
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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-[(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-[(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-[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-[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-(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-[(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-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
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
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-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2-thiophen-3-ylethynyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
CID 170963717

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@@H]1CN(c2ccccc2)c2cc(Cl)c(-c3ccc(F)c(C(=O)O)c3)cc2S(=O)(=O)N1C.
What is the InChIKey of 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?
The InChIKey is YPJQMNCTIBSRSY-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24ClFN2O4S/c1-15(2)23-14-29(17-7-5-4-6-8-17)22-13-20(26)18(12-24(22)34(32,33)28(23)3)16-9-10-21(27)19(11-16)25(30)31/h4-13,15,23H,14H2,1-3H3,(H,30,31)/t23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 503.00 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170964246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).