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

C34H36FN7O6S — CID 177243313

IUPAC(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-N-[4-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-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(-c7cncnc7)no6)(CC4)CC5)cc32)cc1
InChIInChI=1S/C34H36FN7O6S/c1-20(2)47-23-5-3-21(4-6-23)17-42-27-13-24(25(35)14-28(27)49(45,46)18-26(36)31(42)44)30(43)40-34-10-7-33(8-11-34,9-12-34)32-39-29(41-48-32)22-15-37-19-38-16-22/h3-6,13-16,19-20,26H,7-12,17-18,36H2,1-2H3,(H,40,43)/t26-,33?,34?/m0/s1
InChIKeyYGVPBKXLEUZSNB-SAFIJQOBSA-N
MW689.77 g/mol
LogP3.88
Rot. Bonds8

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

(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-N-[4-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (PubChem CID 177243313) has the molecular formula C34H36FN7O6S and a molecular weight of 689.77 g/mol. Its IUPAC name is (3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-N-[4-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-N-[4-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
PubChem CID177243313
Molecular FormulaC34H36FN7O6S
Molecular Weight689.77 g/mol
Exact Mass689.24
IUPAC Name(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-N-[4-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-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(-c7cncnc7)no6)(CC4)CC5)cc32)cc1
InChIInChI=1S/C34H36FN7O6S/c1-20(2)47-23-5-3-21(4-6-23)17-42-27-13-24(25(35)14-28(27)49(45,46)18-26(36)31(42)44)30(43)40-34-10-7-33(8-11-34,9-12-34)32-39-29(41-48-32)22-15-37-19-38-16-22/h3-6,13-16,19-20,26H,7-12,17-18,36H2,1-2H3,(H,40,43)/t26-,33?,34?/m0/s1
InChIKeyYGVPBKXLEUZSNB-SAFIJQOBSA-N
XLogP3.88
TPSA183.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.77
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-N-[4-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-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-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-N-[4-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The IUPAC name of (3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-N-[4-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (CID 177243313) is (3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-N-[4-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for (3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-N-[4-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The canonical SMILES for (3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-N-[4-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-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(-c7cncnc7)no6)(CC4)CC5)cc32)cc1.
What is the InChIKey of (3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-N-[4-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The InChIKey is YGVPBKXLEUZSNB-SAFIJQOBSA-N. The full InChI is InChI=1S/C34H36FN7O6S/c1-20(2)47-23-5-3-21(4-6-23)17-42-27-13-24(25(35)14-28(27)49(45,46)18-26(36)31(42)44)30(43)40-34-10-7-33(8-11-34,9-12-34)32-39-29(41-48-32)22-15-37-19-38-16-22/h3-6,13-16,19-20,26H,7-12,17-18,36H2,1-2H3,(H,40,43)/t26-,33?,34?/m0/s1.
What are the key properties of (3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-N-[4-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-N-[4-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide has a molecular weight of 689.77 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-N-[4-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 177243313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).