N-[[(1S,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]-2-fluorobenzamide

C35H39FN4O7 — CID 173497966

About N-[[(1S,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]-2-fluorobenzamide

N-[[(1S,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]-2-fluorobenzamide (PubChem CID 173497966) has the molecular formula C35H39FN4O7 and a molecular weight of 646.72 g/mol. Its IUPAC name is N-[[(1S,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[[(1S,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]-2-fluorobenzamide
• PubChem CID: 173497966
• Molecular Formula: C35H39FN4O7
• Molecular Weight: 646.72 g/mol
• Exact Mass: 646.28
• IUPAC Name: N-[[(1S,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]-2-fluorobenzamide
• SMILES: COc1c(C)c(OC)c2c(c1O)[C@H]1[C@@H]3Cc4c(OC)c(C)c(CO)c(O)c4[C@H](CNC(=O)c4ccccc4F)N3[C@@H](C#N)[C@H](C2)N1C
• InChI: InChI=1S/C35H39FN4O7/c1-16-21(15-41)30(42)27-19(32(16)45-4)12-24-29-28-20(33(46-5)17(2)34(47-6)31(28)43)11-23(39(29)3)25(13-37)40(24)26(27)14-38-35(44)18-9-7-8-10-22(18)36/h7-10,23-26,29,41-43H,11-12,14-15H2,1-6H3,(H,38,44)/t23-,24-,25-,26-,29+/m0/s1
• InChIKey: STZJFXDCQUHEMS-ZKARVADGSA-N
• XLogP: 3.57
• TPSA: 147.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.72
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]-2-fluorobenzamide?

The IUPAC name of N-[[(1S,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]-2-fluorobenzamide (CID 173497966) is N-[[(1S,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]-2-fluorobenzamide.

What is the SMILES notation for N-[[(1S,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]-2-fluorobenzamide?

The canonical SMILES for N-[[(1S,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]-2-fluorobenzamide is COc1c(C)c(OC)c2c(c1O)[C@H]1[C@@H]3Cc4c(OC)c(C)c(CO)c(O)c4[C@H](CNC(=O)c4ccccc4F)N3[C@@H](C#N)[C@H](C2)N1C.

What is the InChIKey of N-[[(1S,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]-2-fluorobenzamide?

The InChIKey is STZJFXDCQUHEMS-ZKARVADGSA-N. The full InChI is InChI=1S/C35H39FN4O7/c1-16-21(15-41)30(42)27-19(32(16)45-4)12-24-29-28-20(33(46-5)17(2)34(47-6)31(28)43)11-23(39(29)3)25(13-37)40(24)26(27)14-38-35(44)18-9-7-8-10-22(18)36/h7-10,23-26,29,41-43H,11-12,14-15H2,1-6H3,(H,38,44)/t23-,24-,25-,26-,29+/m0/s1.

What are the key properties of N-[[(1S,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]-2-fluorobenzamide?

N-[[(1S,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]-2-fluorobenzamide has a molecular weight of 646.72 g/mol, XLogP of 3.57, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 173497966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).