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

C31H36FN3O4S — CID 170963664

IUPAC5-[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
SMILESCCCCC1CN(c2ccccc2)c2cc(CN3CCCC3)c(-c3ccc(F)c(C(=O)O)c3)cc2S(=O)(=O)N1C
InChIInChI=1S/C31H36FN3O4S/c1-3-4-10-25-21-35(24-11-6-5-7-12-24)29-18-23(20-34-15-8-9-16-34)26(19-30(29)40(38,39)33(25)2)22-13-14-28(32)27(17-22)31(36)37/h5-7,11-14,17-19,25H,3-4,8-10,15-16,20-21H2,1-2H3,(H,36,37)
InChIKeyAGJFUNPPOPHOOQ-UHFFFAOYSA-N
MW565.71 g/mol
LogP6.12
Rot. Bonds8

About 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

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 (PubChem CID 170963664) has the molecular formula C31H36FN3O4S and a molecular weight of 565.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID170963664
Molecular FormulaC31H36FN3O4S
Molecular Weight565.71 g/mol
Exact Mass565.24
IUPAC Name5-[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
SMILESCCCCC1CN(c2ccccc2)c2cc(CN3CCCC3)c(-c3ccc(F)c(C(=O)O)c3)cc2S(=O)(=O)N1C
InChIInChI=1S/C31H36FN3O4S/c1-3-4-10-25-21-35(24-11-6-5-7-12-24)29-18-23(20-34-15-8-9-16-34)26(19-30(29)40(38,39)33(25)2)22-13-14-28(32)27(17-22)31(36)37/h5-7,11-14,17-19,25H,3-4,8-10,15-16,20-21H2,1-2H3,(H,36,37)
InChIKeyAGJFUNPPOPHOOQ-UHFFFAOYSA-N
XLogP6.12
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
4-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid
CID 170192329
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
3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid
CID 169162039
(3R)-8-bromo-3-butyl-7-fluoro-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 170964138
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
(3R)-3-butyl-7-(2-chlorophenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 171450516
3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-5-methylbenzoic acid
CID 170192291
3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-methylamino]-2-fluorobenzoic acid
CID 170192718
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-[(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-1,1-dihydroxy-3-(hydroxymethyl)-2-methyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
CID 174207216

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC1CN(c2ccccc2)c2cc(CN3CCCC3)c(-c3ccc(F)c(C(=O)O)c3)cc2S(=O)(=O)N1C.
What is the InChIKey of 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?
The InChIKey is AGJFUNPPOPHOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O4S/c1-3-4-10-25-21-35(24-11-6-5-7-12-24)29-18-23(20-34-15-8-9-16-34)26(19-30(29)40(38,39)33(25)2)22-13-14-28(32)27(17-22)31(36)37/h5-7,11-14,17-19,25H,3-4,8-10,15-16,20-21H2,1-2H3,(H,36,37).
What are the key properties of 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?
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 has a molecular weight of 565.71 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170963664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).