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

C37H45FN4O6S — CID 174213282

IUPAC5-[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
SMILESCC(C)NC(=O)N1CCC(Oc2cc3c(cc2-c2ccc(F)c(C(=O)O)c2)S(=O)(=O)N(C)C(C2CCCCC2)CN3c2ccccc2)CC1
InChIInChI=1S/C37H45FN4O6S/c1-24(2)39-37(45)41-18-16-28(17-19-41)48-34-22-32-35(21-29(34)26-14-15-31(38)30(20-26)36(43)44)49(46,47)40(3)33(25-10-6-4-7-11-25)23-42(32)27-12-8-5-9-13-27/h5,8-9,12-15,20-22,24-25,28,33H,4,6-7,10-11,16-19,23H2,1-3H3,(H,39,45)(H,43,44)
InChIKeyWWDWJRQKBCEQEP-UHFFFAOYSA-N
MW692.85 g/mol
LogP6.87
Rot. Bonds7

About 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

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 (PubChem CID 174213282) has the molecular formula C37H45FN4O6S and a molecular weight of 692.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID174213282
Molecular FormulaC37H45FN4O6S
Molecular Weight692.85 g/mol
Exact Mass692.30
IUPAC Name5-[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
SMILESCC(C)NC(=O)N1CCC(Oc2cc3c(cc2-c2ccc(F)c(C(=O)O)c2)S(=O)(=O)N(C)C(C2CCCCC2)CN3c2ccccc2)CC1
InChIInChI=1S/C37H45FN4O6S/c1-24(2)39-37(45)41-18-16-28(17-19-41)48-34-22-32-35(21-29(34)26-14-15-31(38)30(20-26)36(43)44)49(46,47)40(3)33(25-10-6-4-7-11-25)23-42(32)27-12-8-5-9-13-27/h5,8-9,12-15,20-22,24-25,28,33H,4,6-7,10-11,16-19,23H2,1-3H3,(H,39,45)(H,43,44)
InChIKeyWWDWJRQKBCEQEP-UHFFFAOYSA-N
XLogP6.87
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.85
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-1,1-dihydroxy-2-methyl-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid
CID 174212713
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
5-[(3R)-3-cyclohexyl-7-(3,3-dimethylcyclobutyl)oxy-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid
CID 170963774
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-[(3R)-7-cyclobutyloxy-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylic acid
CID 170963763
(3R)-3-cyclohexyl-7-(3-fluoro-4-methylphenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 171450696
(3R)-3-cyclohexyl-7-(3-fluoro-2-methylphenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 171450701
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)-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
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-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid
CID 171450714

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)NC(=O)N1CCC(Oc2cc3c(cc2-c2ccc(F)c(C(=O)O)c2)S(=O)(=O)N(C)C(C2CCCCC2)CN3c2ccccc2)CC1.
What is the InChIKey of 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?
The InChIKey is WWDWJRQKBCEQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45FN4O6S/c1-24(2)39-37(45)41-18-16-28(17-19-41)48-34-22-32-35(21-29(34)26-14-15-31(38)30(20-26)36(43)44)49(46,47)40(3)33(25-10-6-4-7-11-25)23-42(32)27-12-8-5-9-13-27/h5,8-9,12-15,20-22,24-25,28,33H,4,6-7,10-11,16-19,23H2,1-3H3,(H,39,45)(H,43,44).
What are the key properties of 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?
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 has a molecular weight of 692.85 g/mol, XLogP of 6.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174213282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).