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

C32H39FN4O6S — CID 177243376

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

(3R)-3-amino-N-[4-(azetidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (PubChem CID 177243376) has the molecular formula C32H39FN4O6S and a molecular weight of 626.75 g/mol. Its IUPAC name is (3R)-3-amino-N-[4-(azetidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-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-N-[4-(azetidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
• PubChem CID: 177243376
• Molecular Formula: C32H39FN4O6S
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.26
• IUPAC Name: (3R)-3-amino-N-[4-(azetidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
• SMILES: CC(C)Oc1ccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3cc(F)c(C(=O)NC45CCC(C(=O)N6CCC6)(CC4)CC5)cc32)cc1
• InChI: InChI=1S/C32H39FN4O6S/c1-20(2)43-22-6-4-21(5-7-22)18-37-26-16-23(24(33)17-27(26)44(41,42)19-25(34)29(37)39)28(38)35-32-11-8-31(9-12-32,10-13-32)30(40)36-14-3-15-36/h4-7,16-17,20,25H,3,8-15,18-19,34H2,1-2H3,(H,35,38)/t25-,31?,32?/m0/s1
• InChIKey: NMBWLIWCRZBFFX-ZMTIOKNRSA-N
• XLogP: 3.32
• TPSA: 139.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-[4-(azetidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-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-N-[4-(azetidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (CID 177243376) is (3R)-3-amino-N-[4-(azetidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-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-N-[4-(azetidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-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-N-[4-(azetidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-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(C(=O)N6CCC6)(CC4)CC5)cc32)cc1.

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

The InChIKey is NMBWLIWCRZBFFX-ZMTIOKNRSA-N. The full InChI is InChI=1S/C32H39FN4O6S/c1-20(2)43-22-6-4-21(5-7-22)18-37-26-16-23(24(33)17-27(26)44(41,42)19-25(34)29(37)39)28(38)35-32-11-8-31(9-12-32,10-13-32)30(40)36-14-3-15-36/h4-7,16-17,20,25H,3,8-15,18-19,34H2,1-2H3,(H,35,38)/t25-,31?,32?/m0/s1.

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

(3R)-3-amino-N-[4-(azetidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide has a molecular weight of 626.75 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-N-[4-(azetidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 177243376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).