tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(5-fluoro-1,5-dimethylpiperidin-3-yl)-1λ3-ioda-4-oxa-2-azacyclopenta-2,5-dien-3-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

C30H34ClF2IN4O6S — CID 164874003

About tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(5-fluoro-1,5-dimethylpiperidin-3-yl)-1λ3-ioda-4-oxa-2-azacyclopenta-2,5-dien-3-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(5-fluoro-1,5-dimethylpiperidin-3-yl)-1λ3-ioda-4-oxa-2-azacyclopenta-2,5-dien-3-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (PubChem CID 164874003) has the molecular formula C30H34ClF2IN4O6S and a molecular weight of 779.04 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(5-fluoro-1,5-dimethylpiperidin-3-yl)-1λ3-ioda-4-oxa-2-azacyclopenta-2,5-dien-3-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(5-fluoro-1,5-dimethylpiperidin-3-yl)-1λ3-ioda-4-oxa-2-azacyclopenta-2,5-dien-3-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 164874003
• Molecular Formula: C30H34ClF2IN4O6S
• Molecular Weight: 779.04 g/mol
• Exact Mass: 778.09
• IUPAC Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(5-fluoro-1,5-dimethylpiperidin-3-yl)-1λ3-ioda-4-oxa-2-azacyclopenta-2,5-dien-3-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• SMILES: CN1CC(C2=IN=C(c3cc4c(cc3F)S(=O)(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N4Cc3ccc(Cl)cc3)O2)CC(C)(F)C1
• InChI: InChI=1S/C30H34ClF2IN4O6S/c1-29(2,3)44-28(40)35-22-15-45(41,42)24-11-21(32)20(10-23(24)38(27(22)39)13-17-6-8-19(31)9-7-17)26-36-34-25(43-26)18-12-30(4,33)16-37(5)14-18/h6-11,18,22H,12-16H2,1-5H3,(H,35,40)/t18?,22-,30?/m0/s1
• InChIKey: FIKSNBBUIHZJGE-IJYBRDIFSA-N
• XLogP: 5.17
• TPSA: 117.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.04
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(5-fluoro-1,5-dimethylpiperidin-3-yl)-1λ3-ioda-4-oxa-2-azacyclopenta-2,5-dien-3-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(5-fluoro-1,5-dimethylpiperidin-3-yl)-1λ3-ioda-4-oxa-2-azacyclopenta-2,5-dien-3-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (CID 164874003) is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(5-fluoro-1,5-dimethylpiperidin-3-yl)-1λ3-ioda-4-oxa-2-azacyclopenta-2,5-dien-3-yl]-1,1,4-trioxo-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-7-[5-(5-fluoro-1,5-dimethylpiperidin-3-yl)-1λ3-ioda-4-oxa-2-azacyclopenta-2,5-dien-3-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(5-fluoro-1,5-dimethylpiperidin-3-yl)-1λ3-ioda-4-oxa-2-azacyclopenta-2,5-dien-3-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is CN1CC(C2=IN=C(c3cc4c(cc3F)S(=O)(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N4Cc3ccc(Cl)cc3)O2)CC(C)(F)C1.

What is the InChIKey of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(5-fluoro-1,5-dimethylpiperidin-3-yl)-1λ3-ioda-4-oxa-2-azacyclopenta-2,5-dien-3-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

The InChIKey is FIKSNBBUIHZJGE-IJYBRDIFSA-N. The full InChI is InChI=1S/C30H34ClF2IN4O6S/c1-29(2,3)44-28(40)35-22-15-45(41,42)24-11-21(32)20(10-23(24)38(27(22)39)13-17-6-8-19(31)9-7-17)26-36-34-25(43-26)18-12-30(4,33)16-37(5)14-18/h6-11,18,22H,12-16H2,1-5H3,(H,35,40)/t18?,22-,30?/m0/s1.

What are the key properties of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(5-fluoro-1,5-dimethylpiperidin-3-yl)-1λ3-ioda-4-oxa-2-azacyclopenta-2,5-dien-3-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(5-fluoro-1,5-dimethylpiperidin-3-yl)-1λ3-ioda-4-oxa-2-azacyclopenta-2,5-dien-3-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate has a molecular weight of 779.04 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 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-7-[5-(5-fluoro-1,5-dimethylpiperidin-3-yl)-1λ3-ioda-4-oxa-2-azacyclopenta-2,5-dien-3-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 164874003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).