2-morpholin-4-ylethyl 4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate

C35H45FN4O8S — CID 177243409

About 2-morpholin-4-ylethyl 4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate

2-morpholin-4-ylethyl 4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 177243409) has the molecular formula C35H45FN4O8S and a molecular weight of 700.83 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

• Compound Name: 2-morpholin-4-ylethyl 4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate
• PubChem CID: 177243409
• Molecular Formula: C35H45FN4O8S
• Molecular Weight: 700.83 g/mol
• Exact Mass: 700.29
• IUPAC Name: 2-morpholin-4-ylethyl 4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate
• SMILES: CC(C)Oc1ccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3cc(F)c(C(=O)NC45CCC(C(=O)OCCN6CCOCC6)(CC4)CC5)cc32)cc1
• InChI: InChI=1S/C35H45FN4O8S/c1-23(2)48-25-5-3-24(4-6-25)21-40-29-19-26(27(36)20-30(29)49(44,45)22-28(37)32(40)42)31(41)38-35-10-7-34(8-11-35,9-12-35)33(43)47-18-15-39-13-16-46-17-14-39/h3-6,19-20,23,28H,7-18,21-22,37H2,1-2H3,(H,38,41)/t28-,34?,35?/m0/s1
• InChIKey: YUMGNJMDRZQAGX-FSOCYVASSA-N
• XLogP: 2.96
• TPSA: 157.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.83
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate?

The IUPAC name of 2-morpholin-4-ylethyl 4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate (CID 177243409) is 2-morpholin-4-ylethyl 4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate.

What is the SMILES notation for 2-morpholin-4-ylethyl 4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate?

The canonical SMILES for 2-morpholin-4-ylethyl 4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate is CC(C)Oc1ccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3cc(F)c(C(=O)NC45CCC(C(=O)OCCN6CCOCC6)(CC4)CC5)cc32)cc1.

What is the InChIKey of 2-morpholin-4-ylethyl 4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate?

The InChIKey is YUMGNJMDRZQAGX-FSOCYVASSA-N. The full InChI is InChI=1S/C35H45FN4O8S/c1-23(2)48-25-5-3-24(4-6-25)21-40-29-19-26(27(36)20-30(29)49(44,45)22-28(37)32(40)42)31(41)38-35-10-7-34(8-11-35,9-12-35)33(43)47-18-15-39-13-16-46-17-14-39/h3-6,19-20,23,28H,7-18,21-22,37H2,1-2H3,(H,38,41)/t28-,34?,35?/m0/s1.

What are the key properties of 2-morpholin-4-ylethyl 4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate?

2-morpholin-4-ylethyl 4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 700.83 g/mol, XLogP of 2.96, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-ylethyl 4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 177243409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).