(3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

C39H45F3N2O3 — CID 6725226

IUPAC(3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C39H45F3N2O3/c1-35-12-9-28(45)22-37(35)15-16-39(29(23-37)34(46)25-3-8-30(41)31(42)21-25)32(35)10-13-36(2)33(39)11-14-38(36,47)24-43-17-19-44(20-18-43)27-6-4-26(40)5-7-27/h3-8,15-16,21,23,28,32-33,45,47H,9-14,17-20,22,24H2,1-2H3/t28?,32-,33-,35-,36+,37+,38-,39-/m1/s1
InChIKeyRCNXMFGGGAXXOG-UAHFOMNJSA-N
MW646.79 g/mol
LogP6.70
Rot. Bonds5

About (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

(3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (PubChem CID 6725226) has the molecular formula C39H45F3N2O3 and a molecular weight of 646.79 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
PubChem CID6725226
Molecular FormulaC39H45F3N2O3
Molecular Weight646.79 g/mol
Exact Mass646.34
IUPAC Name(3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C39H45F3N2O3/c1-35-12-9-28(45)22-37(35)15-16-39(29(23-37)34(46)25-3-8-30(41)31(42)21-25)32(35)10-13-36(2)33(39)11-14-38(36,47)24-43-17-19-44(20-18-43)27-6-4-26(40)5-7-27/h3-8,15-16,21,23,28,32-33,45,47H,9-14,17-20,22,24H2,1-2H3/t28?,32-,33-,35-,36+,37+,38-,39-/m1/s1
InChIKeyRCNXMFGGGAXXOG-UAHFOMNJSA-N
XLogP6.70
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (CID 6725226) is (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is C[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The InChIKey is RCNXMFGGGAXXOG-UAHFOMNJSA-N. The full InChI is InChI=1S/C39H45F3N2O3/c1-35-12-9-28(45)22-37(35)15-16-39(29(23-37)34(46)25-3-8-30(41)31(42)21-25)32(35)10-13-36(2)33(39)11-14-38(36,47)24-43-17-19-44(20-18-43)27-6-4-26(40)5-7-27/h3-8,15-16,21,23,28,32-33,45,47H,9-14,17-20,22,24H2,1-2H3/t28?,32-,33-,35-,36+,37+,38-,39-/m1/s1.
What are the key properties of (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
(3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone has a molecular weight of 646.79 g/mol, XLogP of 6.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is sourced from PubChem (CID 6725226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).