(3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-5-[(4-hydroxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide

C31H36FN5O6S — CID 177243283

IUPAC(3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-5-[(4-hydroxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
SMILESCC(C)(C)c1noc(C23CCC(NC(=O)c4cc5c(cc4F)S(=O)(=O)C[C@H](N)C(=O)N5Cc4ccc(O)cc4)(CC2)CC3)n1
InChIInChI=1S/C31H36FN5O6S/c1-29(2,3)27-34-28(43-36-27)30-8-11-31(12-9-30,13-10-30)35-25(39)20-14-23-24(15-21(20)32)44(41,42)17-22(33)26(40)37(23)16-18-4-6-19(38)7-5-18/h4-7,14-15,22,38H,8-13,16-17,33H2,1-3H3,(H,35,39)/t22-,30?,31?/m0/s1
InChIKeyGCTAVDHUJRJCIP-QFOQKONLSA-N
MW625.72 g/mol
LogP3.63
Rot. Bonds5

About (3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-5-[(4-hydroxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide

(3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-5-[(4-hydroxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (PubChem CID 177243283) has the molecular formula C31H36FN5O6S and a molecular weight of 625.72 g/mol. Its IUPAC name is (3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-5-[(4-hydroxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name(3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-5-[(4-hydroxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
PubChem CID177243283
Molecular FormulaC31H36FN5O6S
Molecular Weight625.72 g/mol
Exact Mass625.24
IUPAC Name(3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-5-[(4-hydroxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
SMILESCC(C)(C)c1noc(C23CCC(NC(=O)c4cc5c(cc4F)S(=O)(=O)C[C@H](N)C(=O)N5Cc4ccc(O)cc4)(CC2)CC3)n1
InChIInChI=1S/C31H36FN5O6S/c1-29(2,3)27-34-28(43-36-27)30-8-11-31(12-9-30,13-10-30)35-25(39)20-14-23-24(15-21(20)32)44(41,42)17-22(33)26(40)37(23)16-18-4-6-19(38)7-5-18/h4-7,14-15,22,38H,8-13,16-17,33H2,1-3H3,(H,35,39)/t22-,30?,31?/m0/s1
InChIKeyGCTAVDHUJRJCIP-QFOQKONLSA-N
XLogP3.63
TPSA168.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.72
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-5-[(4-hydroxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-5-[(4-hydroxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The IUPAC name of (3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-5-[(4-hydroxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (CID 177243283) is (3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-5-[(4-hydroxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for (3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-5-[(4-hydroxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The canonical SMILES for (3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-5-[(4-hydroxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide is CC(C)(C)c1noc(C23CCC(NC(=O)c4cc5c(cc4F)S(=O)(=O)C[C@H](N)C(=O)N5Cc4ccc(O)cc4)(CC2)CC3)n1.
What is the InChIKey of (3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-5-[(4-hydroxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The InChIKey is GCTAVDHUJRJCIP-QFOQKONLSA-N. The full InChI is InChI=1S/C31H36FN5O6S/c1-29(2,3)27-34-28(43-36-27)30-8-11-31(12-9-30,13-10-30)35-25(39)20-14-23-24(15-21(20)32)44(41,42)17-22(33)26(40)37(23)16-18-4-6-19(38)7-5-18/h4-7,14-15,22,38H,8-13,16-17,33H2,1-3H3,(H,35,39)/t22-,30?,31?/m0/s1.
What are the key properties of (3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-5-[(4-hydroxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
(3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-5-[(4-hydroxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide has a molecular weight of 625.72 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-5-[(4-hydroxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 177243283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).