tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(2H-tetrazol-5-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

C22H22ClFN6O5S — CID 164874566

About tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(2H-tetrazol-5-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(2H-tetrazol-5-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (PubChem CID 164874566) has the molecular formula C22H22ClFN6O5S and a molecular weight of 536.97 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(2H-tetrazol-5-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(2H-tetrazol-5-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 164874566
• Molecular Formula: C22H22ClFN6O5S
• Molecular Weight: 536.97 g/mol
• Exact Mass: 536.10
• IUPAC Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(2H-tetrazol-5-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2cc(F)c(-c3nn[nH]n3)cc2N(Cc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C22H22ClFN6O5S/c1-22(2,3)35-21(32)25-16-11-36(33,34)18-9-15(24)14(19-26-28-29-27-19)8-17(18)30(20(16)31)10-12-4-6-13(23)7-5-12/h4-9,16H,10-11H2,1-3H3,(H,25,32)(H,26,27,28,29)/t16-/m0/s1
• InChIKey: RLFRGRSXBJTBAD-INIZCTEOSA-N
• XLogP: 2.87
• TPSA: 147.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.97
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(2H-tetrazol-5-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(2H-tetrazol-5-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (CID 164874566) is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(2H-tetrazol-5-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(2H-tetrazol-5-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(2H-tetrazol-5-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2cc(F)c(-c3nn[nH]n3)cc2N(Cc2ccc(Cl)cc2)C1=O.

What is the InChIKey of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(2H-tetrazol-5-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

The InChIKey is RLFRGRSXBJTBAD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22ClFN6O5S/c1-22(2,3)35-21(32)25-16-11-36(33,34)18-9-15(24)14(19-26-28-29-27-19)8-17(18)30(20(16)31)10-12-4-6-13(23)7-5-12/h4-9,16H,10-11H2,1-3H3,(H,25,32)(H,26,27,28,29)/t16-/m0/s1.

What are the key properties of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(2H-tetrazol-5-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(2H-tetrazol-5-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate has a molecular weight of 536.97 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(2H-tetrazol-5-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 164874566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).