N-[1-(1,3-benzothiazol-2-yl)ethyl]-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide

C36H39FN4O3S — CID 77403433

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide

N-[1-(1,3-benzothiazol-2-yl)ethyl]-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide (PubChem CID 77403433) has the molecular formula C36H39FN4O3S and a molecular weight of 626.80 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide.

Molecular Properties

• Compound Name: N-[1-(1,3-benzothiazol-2-yl)ethyl]-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide
• PubChem CID: 77403433
• Molecular Formula: C36H39FN4O3S
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.27
• IUPAC Name: N-[1-(1,3-benzothiazol-2-yl)ethyl]-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide
• SMILES: CC(NC(=O)C1(O)CCC2C3CCC4=Cc5c(cnn5-c5ccc(F)cc5)CC4(C)C3C(O)CC21C)c1nc2ccccc2s1
• InChI: InChI=1S/C36H39FN4O3S/c1-20(32-40-27-6-4-5-7-30(27)45-32)39-33(43)36(44)15-14-26-25-13-8-22-16-28-21(19-38-41(28)24-11-9-23(37)10-12-24)17-34(22,2)31(25)29(42)18-35(26,36)3/h4-7,9-12,16,19-20,25-26,29,31,42,44H,8,13-15,17-18H2,1-3H3,(H,39,43)
• InChIKey: SPULSJMYEUVKMF-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 100.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide?

The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide (CID 77403433) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide.

What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide?

The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide is CC(NC(=O)C1(O)CCC2C3CCC4=Cc5c(cnn5-c5ccc(F)cc5)CC4(C)C3C(O)CC21C)c1nc2ccccc2s1.

What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide?

The InChIKey is SPULSJMYEUVKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN4O3S/c1-20(32-40-27-6-4-5-7-30(27)45-32)39-33(43)36(44)15-14-26-25-13-8-22-16-28-21(19-38-41(28)24-11-9-23(37)10-12-24)17-34(22,2)31(25)29(42)18-35(26,36)3/h4-7,9-12,16,19-20,25-26,29,31,42,44H,8,13-15,17-18H2,1-3H3,(H,39,43).

What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide?

N-[1-(1,3-benzothiazol-2-yl)ethyl]-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide has a molecular weight of 626.80 g/mol, XLogP of 6.38, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide is sourced from PubChem (CID 77403433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).