ethyl 7-[(3-fluoro-5,5-dihydroxy-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate

C23H31FN2O4S — CID 141473011

About ethyl 7-[(3-fluoro-5,5-dihydroxy-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate

ethyl 7-[(3-fluoro-5,5-dihydroxy-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate (PubChem CID 141473011) has the molecular formula C23H31FN2O4S and a molecular weight of 450.58 g/mol. Its IUPAC name is ethyl 7-[(3-fluoro-5,5-dihydroxy-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate.

Molecular Properties

• Compound Name: ethyl 7-[(3-fluoro-5,5-dihydroxy-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate
• PubChem CID: 141473011
• Molecular Formula: C23H31FN2O4S
• Molecular Weight: 450.58 g/mol
• Exact Mass: 450.20
• IUPAC Name: ethyl 7-[(3-fluoro-5,5-dihydroxy-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate
• SMILES: CCOC(=O)CCCCCCNC1c2ccccc2N(C)S(O)(O)c2cc(F)ccc21
• InChI: InChI=1S/C23H31FN2O4S/c1-3-30-22(27)12-6-4-5-9-15-25-23-18-10-7-8-11-20(18)26(2)31(28,29)21-16-17(24)13-14-19(21)23/h7-8,10-11,13-14,16,23,25,28-29H,3-6,9,12,15H2,1-2H3
• InChIKey: PKTOIEPJWZWSPZ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 82.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.58
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(3-fluoro-5,5-dihydroxy-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate?

The IUPAC name of ethyl 7-[(3-fluoro-5,5-dihydroxy-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate (CID 141473011) is ethyl 7-[(3-fluoro-5,5-dihydroxy-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate.

What is the SMILES notation for ethyl 7-[(3-fluoro-5,5-dihydroxy-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate?

The canonical SMILES for ethyl 7-[(3-fluoro-5,5-dihydroxy-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate is CCOC(=O)CCCCCCNC1c2ccccc2N(C)S(O)(O)c2cc(F)ccc21.

What is the InChIKey of ethyl 7-[(3-fluoro-5,5-dihydroxy-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate?

The InChIKey is PKTOIEPJWZWSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O4S/c1-3-30-22(27)12-6-4-5-9-15-25-23-18-10-7-8-11-20(18)26(2)31(28,29)21-16-17(24)13-14-19(21)23/h7-8,10-11,13-14,16,23,25,28-29H,3-6,9,12,15H2,1-2H3.

What are the key properties of ethyl 7-[(3-fluoro-5,5-dihydroxy-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate?

ethyl 7-[(3-fluoro-5,5-dihydroxy-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate has a molecular weight of 450.58 g/mol, XLogP of 5.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[(3-fluoro-5,5-dihydroxy-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate is sourced from PubChem (CID 141473011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).