13-(4-aminobutyl)-11-(3-aminopropyl)-24-chloro-6-fluoro-16-(1H-indol-3-ylmethyl)-15-methyl-2-thia-10,12,15,18-tetrazatricyclo[18.4.0.03,8]tetracosa-1(20),3(8),4,6,21,23-hexaene-14,17-dione

C36H45ClFN7O2S — CID 154933925

About 13-(4-aminobutyl)-11-(3-aminopropyl)-24-chloro-6-fluoro-16-(1H-indol-3-ylmethyl)-15-methyl-2-thia-10,12,15,18-tetrazatricyclo[18.4.0.03,8]tetracosa-1(20),3(8),4,6,21,23-hexaene-14,17-dione

13-(4-aminobutyl)-11-(3-aminopropyl)-24-chloro-6-fluoro-16-(1H-indol-3-ylmethyl)-15-methyl-2-thia-10,12,15,18-tetrazatricyclo[18.4.0.03,8]tetracosa-1(20),3(8),4,6,21,23-hexaene-14,17-dione (PubChem CID 154933925) has the molecular formula C36H45ClFN7O2S and a molecular weight of 694.32 g/mol. Its IUPAC name is 13-(4-aminobutyl)-11-(3-aminopropyl)-24-chloro-6-fluoro-16-(1H-indol-3-ylmethyl)-15-methyl-2-thia-10,12,15,18-tetrazatricyclo[18.4.0.03,8]tetracosa-1(20),3(8),4,6,21,23-hexaene-14,17-dione.

Molecular Properties

• Compound Name: 13-(4-aminobutyl)-11-(3-aminopropyl)-24-chloro-6-fluoro-16-(1H-indol-3-ylmethyl)-15-methyl-2-thia-10,12,15,18-tetrazatricyclo[18.4.0.03,8]tetracosa-1(20),3(8),4,6,21,23-hexaene-14,17-dione
• PubChem CID: 154933925
• Molecular Formula: C36H45ClFN7O2S
• Molecular Weight: 694.32 g/mol
• Exact Mass: 693.30
• IUPAC Name: 13-(4-aminobutyl)-11-(3-aminopropyl)-24-chloro-6-fluoro-16-(1H-indol-3-ylmethyl)-15-methyl-2-thia-10,12,15,18-tetrazatricyclo[18.4.0.03,8]tetracosa-1(20),3(8),4,6,21,23-hexaene-14,17-dione
• SMILES: CN1C(=O)C(CCCCN)NC(CCCN)NCc2cc(F)ccc2Sc2c(Cl)cccc2CNC(=O)C1Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C36H45ClFN7O2S/c1-45-31(19-24-21-41-29-11-3-2-9-27(24)29)35(46)43-20-23-8-6-10-28(37)34(23)48-32-15-14-26(38)18-25(32)22-42-33(13-7-17-40)44-30(36(45)47)12-4-5-16-39/h2-3,6,8-11,14-15,18,21,30-31,33,41-42,44H,4-5,7,12-13,16-17,19-20,22,39-40H2,1H3,(H,43,46)
• InChIKey: YKJVIZKXKHTGQJ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 141.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.32
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-(4-aminobutyl)-11-(3-aminopropyl)-24-chloro-6-fluoro-16-(1H-indol-3-ylmethyl)-15-methyl-2-thia-10,12,15,18-tetrazatricyclo[18.4.0.03,8]tetracosa-1(20),3(8),4,6,21,23-hexaene-14,17-dione?

The IUPAC name of 13-(4-aminobutyl)-11-(3-aminopropyl)-24-chloro-6-fluoro-16-(1H-indol-3-ylmethyl)-15-methyl-2-thia-10,12,15,18-tetrazatricyclo[18.4.0.03,8]tetracosa-1(20),3(8),4,6,21,23-hexaene-14,17-dione (CID 154933925) is 13-(4-aminobutyl)-11-(3-aminopropyl)-24-chloro-6-fluoro-16-(1H-indol-3-ylmethyl)-15-methyl-2-thia-10,12,15,18-tetrazatricyclo[18.4.0.03,8]tetracosa-1(20),3(8),4,6,21,23-hexaene-14,17-dione.

What is the SMILES notation for 13-(4-aminobutyl)-11-(3-aminopropyl)-24-chloro-6-fluoro-16-(1H-indol-3-ylmethyl)-15-methyl-2-thia-10,12,15,18-tetrazatricyclo[18.4.0.03,8]tetracosa-1(20),3(8),4,6,21,23-hexaene-14,17-dione?

The canonical SMILES for 13-(4-aminobutyl)-11-(3-aminopropyl)-24-chloro-6-fluoro-16-(1H-indol-3-ylmethyl)-15-methyl-2-thia-10,12,15,18-tetrazatricyclo[18.4.0.03,8]tetracosa-1(20),3(8),4,6,21,23-hexaene-14,17-dione is CN1C(=O)C(CCCCN)NC(CCCN)NCc2cc(F)ccc2Sc2c(Cl)cccc2CNC(=O)C1Cc1c[nH]c2ccccc12.

What is the InChIKey of 13-(4-aminobutyl)-11-(3-aminopropyl)-24-chloro-6-fluoro-16-(1H-indol-3-ylmethyl)-15-methyl-2-thia-10,12,15,18-tetrazatricyclo[18.4.0.03,8]tetracosa-1(20),3(8),4,6,21,23-hexaene-14,17-dione?

The InChIKey is YKJVIZKXKHTGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45ClFN7O2S/c1-45-31(19-24-21-41-29-11-3-2-9-27(24)29)35(46)43-20-23-8-6-10-28(37)34(23)48-32-15-14-26(38)18-25(32)22-42-33(13-7-17-40)44-30(36(45)47)12-4-5-16-39/h2-3,6,8-11,14-15,18,21,30-31,33,41-42,44H,4-5,7,12-13,16-17,19-20,22,39-40H2,1H3,(H,43,46).

What are the key properties of 13-(4-aminobutyl)-11-(3-aminopropyl)-24-chloro-6-fluoro-16-(1H-indol-3-ylmethyl)-15-methyl-2-thia-10,12,15,18-tetrazatricyclo[18.4.0.03,8]tetracosa-1(20),3(8),4,6,21,23-hexaene-14,17-dione?

13-(4-aminobutyl)-11-(3-aminopropyl)-24-chloro-6-fluoro-16-(1H-indol-3-ylmethyl)-15-methyl-2-thia-10,12,15,18-tetrazatricyclo[18.4.0.03,8]tetracosa-1(20),3(8),4,6,21,23-hexaene-14,17-dione has a molecular weight of 694.32 g/mol, XLogP of 5.05, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-aminobutyl)-11-(3-aminopropyl)-24-chloro-6-fluoro-16-(1H-indol-3-ylmethyl)-15-methyl-2-thia-10,12,15,18-tetrazatricyclo[18.4.0.03,8]tetracosa-1(20),3(8),4,6,21,23-hexaene-14,17-dione is sourced from PubChem (CID 154933925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).