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

C26H26ClFN2O4S — CID 170963765

IUPAC5-[(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
SMILESCN1[C@H](C(C)(C)C)CN(c2ccccc2)c2cc(Cl)c(-c3ccc(F)c(C(=O)O)c3)cc2S1(=O)=O
InChIInChI=1S/C26H26ClFN2O4S/c1-26(2,3)24-15-30(17-8-6-5-7-9-17)22-14-20(27)18(13-23(22)35(33,34)29(24)4)16-10-11-21(28)19(12-16)25(31)32/h5-14,24H,15H2,1-4H3,(H,31,32)/t24-/m0/s1
InChIKeyUXCDQCMMFQZXKF-DEOSSOPVSA-N
MW517.02 g/mol
LogP6.03
Rot. Bonds3

About 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

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 (PubChem CID 170963765) has the molecular formula C26H26ClFN2O4S and a molecular weight of 517.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID170963765
Molecular FormulaC26H26ClFN2O4S
Molecular Weight517.02 g/mol
Exact Mass516.13
IUPAC Name5-[(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
SMILESCN1[C@H](C(C)(C)C)CN(c2ccccc2)c2cc(Cl)c(-c3ccc(F)c(C(=O)O)c3)cc2S1(=O)=O
InChIInChI=1S/C26H26ClFN2O4S/c1-26(2,3)24-15-30(17-8-6-5-7-9-17)22-14-20(27)18(13-23(22)35(33,34)29(24)4)16-10-11-21(28)19(12-16)25(31)32/h5-14,24H,15H2,1-4H3,(H,31,32)/t24-/m0/s1
InChIKeyUXCDQCMMFQZXKF-DEOSSOPVSA-N
XLogP6.03
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.02
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 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-[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-[(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-[(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-[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-[(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
methyl 2-amino-5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]benzoate
CID 170963853
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)-3-tert-butyl-7-chloro-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1[C@H](C(C)(C)C)CN(c2ccccc2)c2cc(Cl)c(-c3ccc(F)c(C(=O)O)c3)cc2S1(=O)=O.
What is the InChIKey of 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?
The InChIKey is UXCDQCMMFQZXKF-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26ClFN2O4S/c1-26(2,3)24-15-30(17-8-6-5-7-9-17)22-14-20(27)18(13-23(22)35(33,34)29(24)4)16-10-11-21(28)19(12-16)25(31)32/h5-14,24H,15H2,1-4H3,(H,31,32)/t24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 517.02 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170963765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).