cyanomethyl (1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17-(furan-2-carbonyloxy)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylate

C34H34FN3O6 — CID 25255984

IUPACcyanomethyl (1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17-(furan-2-carbonyloxy)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylate
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)c1ccco1)C(=O)OCC#N
InChIInChI=1S/C34H34FN3O6/c1-32-17-20-19-37-38(23-8-6-22(35)7-9-23)26(20)16-21(32)5-10-24-25-11-12-34(31(41)43-15-13-36,33(25,2)18-27(39)29(24)32)44-30(40)28-4-3-14-42-28/h3-4,6-9,14,16,19,24-25,27,29,39H,5,10-12,15,17-18H2,1-2H3/t24-,25-,27-,29+,32-,33-,34-/m0/s1
InChIKeyXAVKDPNPKQEWSR-ZMVVTWTBSA-N
MW599.66 g/mol
LogP5.42
Rot. Bonds5

About cyanomethyl (1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17-(furan-2-carbonyloxy)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylate

cyanomethyl (1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17-(furan-2-carbonyloxy)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylate (PubChem CID 25255984) has the molecular formula C34H34FN3O6 and a molecular weight of 599.66 g/mol. Its IUPAC name is cyanomethyl (1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17-(furan-2-carbonyloxy)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylate.

Molecular Properties

Compound Namecyanomethyl (1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17-(furan-2-carbonyloxy)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylate
PubChem CID25255984
Molecular FormulaC34H34FN3O6
Molecular Weight599.66 g/mol
Exact Mass599.24
IUPAC Namecyanomethyl (1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17-(furan-2-carbonyloxy)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylate
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)c1ccco1)C(=O)OCC#N
InChIInChI=1S/C34H34FN3O6/c1-32-17-20-19-37-38(23-8-6-22(35)7-9-23)26(20)16-21(32)5-10-24-25-11-12-34(31(41)43-15-13-36,33(25,2)18-27(39)29(24)32)44-30(40)28-4-3-14-42-28/h3-4,6-9,14,16,19,24-25,27,29,39H,5,10-12,15,17-18H2,1-2H3/t24-,25-,27-,29+,32-,33-,34-/m0/s1
InChIKeyXAVKDPNPKQEWSR-ZMVVTWTBSA-N
XLogP5.42
TPSA127.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.66
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze cyanomethyl (1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17-(furan-2-carbonyloxy)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl (1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17-(furan-2-carbonyloxy)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylate?
The IUPAC name of cyanomethyl (1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17-(furan-2-carbonyloxy)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylate (CID 25255984) is cyanomethyl (1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17-(furan-2-carbonyloxy)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylate.
What is the SMILES notation for cyanomethyl (1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17-(furan-2-carbonyloxy)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylate?
The canonical SMILES for cyanomethyl (1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17-(furan-2-carbonyloxy)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylate is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)c1ccco1)C(=O)OCC#N.
What is the InChIKey of cyanomethyl (1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17-(furan-2-carbonyloxy)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylate?
The InChIKey is XAVKDPNPKQEWSR-ZMVVTWTBSA-N. The full InChI is InChI=1S/C34H34FN3O6/c1-32-17-20-19-37-38(23-8-6-22(35)7-9-23)26(20)16-21(32)5-10-24-25-11-12-34(31(41)43-15-13-36,33(25,2)18-27(39)29(24)32)44-30(40)28-4-3-14-42-28/h3-4,6-9,14,16,19,24-25,27,29,39H,5,10-12,15,17-18H2,1-2H3/t24-,25-,27-,29+,32-,33-,34-/m0/s1.
What are the key properties of cyanomethyl (1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17-(furan-2-carbonyloxy)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylate?
cyanomethyl (1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17-(furan-2-carbonyloxy)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylate has a molecular weight of 599.66 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17-(furan-2-carbonyloxy)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylate is sourced from PubChem (CID 25255984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).