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

C34H39FN4O3 — CID 157329848

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

(2R,17R,18S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide (PubChem CID 157329848) has the molecular formula C34H39FN4O3 and a molecular weight of 570.71 g/mol. Its IUPAC name is (2R,17R,18S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide.

Molecular Properties

• Compound Name: (2R,17R,18S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide
• PubChem CID: 157329848
• Molecular Formula: C34H39FN4O3
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.30
• IUPAC Name: (2R,17R,18S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide
• SMILES: C[C@@H](NC(=O)[C@@]1(O)CCC2C3CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@]4(C)C3C(O)C[C@@]21C)c1ccccn1
• InChI: InChI=1S/C34H39FN4O3/c1-20(27-6-4-5-15-36-27)38-31(41)34(42)14-13-26-25-12-7-22-16-28-21(19-37-39(28)24-10-8-23(35)9-11-24)17-32(22,2)30(25)29(40)18-33(26,34)3/h4-6,8-11,15-16,19-20,25-26,29-30,40,42H,7,12-14,17-18H2,1-3H3,(H,38,41)/t20-,25?,26?,29?,30?,32+,33+,34+/m1/s1
• InChIKey: DIKUHBQRYTUSFJ-AQBJZARVSA-N
• XLogP: 5.17
• TPSA: 100.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R,17R,18S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide (CID 157329848) is (2R,17R,18S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-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 (2R,17R,18S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide?

The canonical SMILES for (2R,17R,18S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide is C[C@@H](NC(=O)[C@@]1(O)CCC2C3CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@]4(C)C3C(O)C[C@@]21C)c1ccccn1.

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

The InChIKey is DIKUHBQRYTUSFJ-AQBJZARVSA-N. The full InChI is InChI=1S/C34H39FN4O3/c1-20(27-6-4-5-15-36-27)38-31(41)34(42)14-13-26-25-12-7-22-16-28-21(19-37-39(28)24-10-8-23(35)9-11-24)17-32(22,2)30(25)29(40)18-33(26,34)3/h4-6,8-11,15-16,19-20,25-26,29-30,40,42H,7,12-14,17-18H2,1-3H3,(H,38,41)/t20-,25?,26?,29?,30?,32+,33+,34+/m1/s1.

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

(2R,17R,18S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-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 570.71 g/mol, XLogP of 5.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,17R,18S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-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 157329848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).