7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-methylamino]heptan-2-one;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-N,3,6-trimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine

C83H108N8O11S4 — CID 157485126

About 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-methylamino]heptan-2-one;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-N,3,6-trimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine

7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-methylamino]heptan-2-one;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-N,3,6-trimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine (PubChem CID 157485126) has the molecular formula C83H108N8O11S4 and a molecular weight of 1522.09 g/mol. Its IUPAC name is 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-methylamino]heptan-2-one;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-N,3,6-trimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine.

Molecular Properties

• Compound Name: 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-methylamino]heptan-2-one;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-N,3,6-trimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine
• PubChem CID: 157485126
• Molecular Formula: C83H108N8O11S4
• Molecular Weight: 1522.09 g/mol
• Exact Mass: 1520.70
• IUPAC Name: 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-methylamino]heptan-2-one;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-N,3,6-trimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine
• SMILES: CC(=O)CCCCCN(C)C1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.CCCCCN(C)C1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.COCCCN(C)C1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.COCCCNC1c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc21
• InChI: InChI=1S/C23H30N2O3S.C21H28N2O2S.C20H26N2O3S.C19H24N2O3S/c1-17-13-14-20-22(16-17)29(27,28)25(4)21-12-8-7-11-19(21)23(20)24(3)15-9-5-6-10-18(2)26;1-5-6-9-14-22(3)21-17-10-7-8-11-19(17)23(4)26(24,25)20-15-16(2)12-13-18(20)21;1-15-10-11-17-19(14-15)26(23,24)22(3)18-9-6-5-8-16(18)20(17)21(2)12-7-13-25-4;1-14-9-10-18-16(13-14)19(20-11-6-12-24-3)15-7-4-5-8-17(15)21(2)25(18,22)23/h7-8,11-14,16,23H,5-6,9-10,15H2,1-4H3;7-8,10-13,15,21H,5-6,9,14H2,1-4H3;5-6,8-11,14,20H,7,12-13H2,1-4H3;4-5,7-10,13,19-20H,6,11-12H2,1-3H3
• InChIKey: BWPVLNPOOKQXRG-UHFFFAOYSA-N
• XLogP: 14.69
• TPSA: 206.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1522.09
LogP ≤ 5	14.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-methylamino]heptan-2-one;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-N,3,6-trimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine?

The IUPAC name of 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-methylamino]heptan-2-one;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-N,3,6-trimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine (CID 157485126) is 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-methylamino]heptan-2-one;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-N,3,6-trimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine.

What is the SMILES notation for 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-methylamino]heptan-2-one;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-N,3,6-trimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine?

The canonical SMILES for 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-methylamino]heptan-2-one;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-N,3,6-trimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine is CC(=O)CCCCCN(C)C1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.CCCCCN(C)C1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.COCCCN(C)C1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.COCCCNC1c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc21.

What is the InChIKey of 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-methylamino]heptan-2-one;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-N,3,6-trimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine?

The InChIKey is BWPVLNPOOKQXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S.C21H28N2O2S.C20H26N2O3S.C19H24N2O3S/c1-17-13-14-20-22(16-17)29(27,28)25(4)21-12-8-7-11-19(21)23(20)24(3)15-9-5-6-10-18(2)26;1-5-6-9-14-22(3)21-17-10-7-8-11-19(17)23(4)26(24,25)20-15-16(2)12-13-18(20)21;1-15-10-11-17-19(14-15)26(23,24)22(3)18-9-6-5-8-16(18)20(17)21(2)12-7-13-25-4;1-14-9-10-18-16(13-14)19(20-11-6-12-24-3)15-7-4-5-8-17(15)21(2)25(18,22)23/h7-8,11-14,16,23H,5-6,9-10,15H2,1-4H3;7-8,10-13,15,21H,5-6,9,14H2,1-4H3;5-6,8-11,14,20H,7,12-13H2,1-4H3;4-5,7-10,13,19-20H,6,11-12H2,1-3H3.

What are the key properties of 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-methylamino]heptan-2-one;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-N,3,6-trimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine?

7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-methylamino]heptan-2-one;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-N,3,6-trimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine has a molecular weight of 1522.09 g/mol, XLogP of 14.69, 22 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-methylamino]heptan-2-one;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-N,3,6-trimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine is sourced from PubChem (CID 157485126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).