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

C35H38FN5O3 — CID 158446611

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

(17R)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(1-methylbenzimidazol-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide (PubChem CID 158446611) has the molecular formula C35H38FN5O3 and a molecular weight of 595.72 g/mol. Its IUPAC name is (17R)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(1-methylbenzimidazol-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide.

Molecular Properties

• Compound Name: (17R)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(1-methylbenzimidazol-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide
• PubChem CID: 158446611
• Molecular Formula: C35H38FN5O3
• Molecular Weight: 595.72 g/mol
• Exact Mass: 595.30
• IUPAC Name: (17R)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(1-methylbenzimidazol-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide
• SMILES: Cn1c(NC(=O)[C@@]2(O)CCC3C4CCC5=Cc6c(cnn6-c6ccc(F)cc6)CC5(C)C4C(O)CC32C)nc2ccccc21
• InChI: InChI=1S/C35H38FN5O3/c1-33-17-20-19-37-41(23-11-9-22(36)10-12-23)28(20)16-21(33)8-13-24-25-14-15-35(44,34(25,2)18-29(42)30(24)33)31(43)39-32-38-26-6-4-5-7-27(26)40(32)3/h4-7,9-12,16,19,24-25,29-30,42,44H,8,13-15,17-18H2,1-3H3,(H,38,39,43)/t24?,25?,29?,30?,33?,34?,35-/m0/s1
• InChIKey: MZSZYXWXJIZUIV-KSKJIKGCSA-N
• XLogP: 5.42
• TPSA: 105.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.72
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (17R)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(1-methylbenzimidazol-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide (CID 158446611) is (17R)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(1-methylbenzimidazol-2-yl)-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 (17R)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(1-methylbenzimidazol-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide?

The canonical SMILES for (17R)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(1-methylbenzimidazol-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide is Cn1c(NC(=O)[C@@]2(O)CCC3C4CCC5=Cc6c(cnn6-c6ccc(F)cc6)CC5(C)C4C(O)CC32C)nc2ccccc21.

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

The InChIKey is MZSZYXWXJIZUIV-KSKJIKGCSA-N. The full InChI is InChI=1S/C35H38FN5O3/c1-33-17-20-19-37-41(23-11-9-22(36)10-12-23)28(20)16-21(33)8-13-24-25-14-15-35(44,34(25,2)18-29(42)30(24)33)31(43)39-32-38-26-6-4-5-7-27(26)40(32)3/h4-7,9-12,16,19,24-25,29-30,42,44H,8,13-15,17-18H2,1-3H3,(H,38,39,43)/t24?,25?,29?,30?,33?,34?,35-/m0/s1.

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

(17R)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(1-methylbenzimidazol-2-yl)-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 595.72 g/mol, XLogP of 5.42, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (17R)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(1-methylbenzimidazol-2-yl)-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 158446611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).