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

C36H45FN6O6S — CID 177243307

IUPAC(3R)-3-amino-8-fluoro-N-[4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
SMILESCC(C)Oc1ccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3cc(F)c(C(=O)NC45CCC(c6nc(C7CCN(C)CC7)no6)(CC4)CC5)cc32)cc1
InChIInChI=1S/C36H45FN6O6S/c1-22(2)48-25-6-4-23(5-7-25)20-43-29-18-26(27(37)19-30(29)50(46,47)21-28(38)33(43)45)32(44)40-36-13-10-35(11-14-36,12-15-36)34-39-31(41-49-34)24-8-16-42(3)17-9-24/h4-7,18-19,22,24,28H,8-17,20-21,38H2,1-3H3,(H,40,44)/t28-,35?,36?/m0/s1
InChIKeyORNIBIPJETXIFV-BDAFPOIOSA-N
MW708.86 g/mol
LogP4.23
Rot. Bonds8

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

(3R)-3-amino-8-fluoro-N-[4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (PubChem CID 177243307) has the molecular formula C36H45FN6O6S and a molecular weight of 708.86 g/mol. Its IUPAC name is (3R)-3-amino-8-fluoro-N-[4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name(3R)-3-amino-8-fluoro-N-[4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
PubChem CID177243307
Molecular FormulaC36H45FN6O6S
Molecular Weight708.86 g/mol
Exact Mass708.31
IUPAC Name(3R)-3-amino-8-fluoro-N-[4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
SMILESCC(C)Oc1ccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3cc(F)c(C(=O)NC45CCC(c6nc(C7CCN(C)CC7)no6)(CC4)CC5)cc32)cc1
InChIInChI=1S/C36H45FN6O6S/c1-22(2)48-25-6-4-23(5-7-25)20-43-29-18-26(27(37)19-30(29)50(46,47)21-28(38)33(43)45)32(44)40-36-13-10-35(11-14-36,12-15-36)34-39-31(41-49-34)24-8-16-42(3)17-9-24/h4-7,18-19,22,24,28H,8-17,20-21,38H2,1-3H3,(H,40,44)/t28-,35?,36?/m0/s1
InChIKeyORNIBIPJETXIFV-BDAFPOIOSA-N
XLogP4.23
TPSA160.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.86
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R)-3-amino-8-fluoro-N-[4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-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-8-fluoro-N-[4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The IUPAC name of (3R)-3-amino-8-fluoro-N-[4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (CID 177243307) is (3R)-3-amino-8-fluoro-N-[4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for (3R)-3-amino-8-fluoro-N-[4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The canonical SMILES for (3R)-3-amino-8-fluoro-N-[4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide is CC(C)Oc1ccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3cc(F)c(C(=O)NC45CCC(c6nc(C7CCN(C)CC7)no6)(CC4)CC5)cc32)cc1.
What is the InChIKey of (3R)-3-amino-8-fluoro-N-[4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The InChIKey is ORNIBIPJETXIFV-BDAFPOIOSA-N. The full InChI is InChI=1S/C36H45FN6O6S/c1-22(2)48-25-6-4-23(5-7-25)20-43-29-18-26(27(37)19-30(29)50(46,47)21-28(38)33(43)45)32(44)40-36-13-10-35(11-14-36,12-15-36)34-39-31(41-49-34)24-8-16-42(3)17-9-24/h4-7,18-19,22,24,28H,8-17,20-21,38H2,1-3H3,(H,40,44)/t28-,35?,36?/m0/s1.
What are the key properties of (3R)-3-amino-8-fluoro-N-[4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
(3R)-3-amino-8-fluoro-N-[4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide has a molecular weight of 708.86 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-8-fluoro-N-[4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 177243307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).