(3R)-3-amino-8-fluoro-N-[4-(3-morpholin-2-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

C34H41FN6O7S — CID 177243306

IUPAC(3R)-3-amino-8-fluoro-N-[4-(3-morpholin-2-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(C7CNCCO7)no6)(CC4)CC5)cc32)cc1
InChIInChI=1S/C34H41FN6O7S/c1-20(2)47-22-5-3-21(4-6-22)18-41-26-15-23(24(35)16-28(26)49(44,45)19-25(36)31(41)43)30(42)39-34-10-7-33(8-11-34,9-12-34)32-38-29(40-48-32)27-17-37-13-14-46-27/h3-6,15-16,20,25,27,37H,7-14,17-19,36H2,1-2H3,(H,39,42)/t25-,27?,33?,34?/m0/s1
InChIKeySYNNUNZBNBTJET-BJIZXBCWSA-N
MW696.80 g/mol
LogP3.08
Rot. Bonds8

About (3R)-3-amino-8-fluoro-N-[4-(3-morpholin-2-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-morpholin-2-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 177243306) has the molecular formula C34H41FN6O7S and a molecular weight of 696.80 g/mol. Its IUPAC name is (3R)-3-amino-8-fluoro-N-[4-(3-morpholin-2-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-morpholin-2-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 CID177243306
Molecular FormulaC34H41FN6O7S
Molecular Weight696.80 g/mol
Exact Mass696.27
IUPAC Name(3R)-3-amino-8-fluoro-N-[4-(3-morpholin-2-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(C7CNCCO7)no6)(CC4)CC5)cc32)cc1
InChIInChI=1S/C34H41FN6O7S/c1-20(2)47-22-5-3-21(4-6-22)18-41-26-15-23(24(35)16-28(26)49(44,45)19-25(36)31(41)43)30(42)39-34-10-7-33(8-11-34,9-12-34)32-38-29(40-48-32)27-17-37-13-14-46-27/h3-6,15-16,20,25,27,37H,7-14,17-19,36H2,1-2H3,(H,39,42)/t25-,27?,33?,34?/m0/s1
InChIKeySYNNUNZBNBTJET-BJIZXBCWSA-N
XLogP3.08
TPSA178.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.80
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (3R)-3-amino-8-fluoro-N-[4-(3-morpholin-2-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-morpholin-2-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-morpholin-2-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 177243306) is (3R)-3-amino-8-fluoro-N-[4-(3-morpholin-2-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-morpholin-2-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-morpholin-2-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(C7CNCCO7)no6)(CC4)CC5)cc32)cc1.
What is the InChIKey of (3R)-3-amino-8-fluoro-N-[4-(3-morpholin-2-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 SYNNUNZBNBTJET-BJIZXBCWSA-N. The full InChI is InChI=1S/C34H41FN6O7S/c1-20(2)47-22-5-3-21(4-6-22)18-41-26-15-23(24(35)16-28(26)49(44,45)19-25(36)31(41)43)30(42)39-34-10-7-33(8-11-34,9-12-34)32-38-29(40-48-32)27-17-37-13-14-46-27/h3-6,15-16,20,25,27,37H,7-14,17-19,36H2,1-2H3,(H,39,42)/t25-,27?,33?,34?/m0/s1.
What are the key properties of (3R)-3-amino-8-fluoro-N-[4-(3-morpholin-2-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-morpholin-2-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 696.80 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-8-fluoro-N-[4-(3-morpholin-2-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 177243306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).