(3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

C39H45F3N2O3 — CID 6725569

IUPAC(3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCN(c3ccc(F)cc3)CC2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)C[C@@H](O)CC1
InChIInChI=1S/C39H45F3N2O3/c1-26-4-3-16-38(2)34(15-17-39(38,47)25-43-18-20-44(21-19-43)30-10-8-29(40)9-11-30)32-13-6-27(22-31(45)12-5-26)23-33(32)37(46)28-7-14-35(41)36(42)24-28/h4,6-11,13-14,23-24,31,34,45,47H,3,5,12,15-22,25H2,1-2H3/t31-,34-,38-,39+/m0/s1
InChIKeyFCGKXVGYPDQZKO-GWXSVDOBSA-N
MW646.79 g/mol
LogP7.20
Rot. Bonds5

About (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

(3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (PubChem CID 6725569) has the molecular formula C39H45F3N2O3 and a molecular weight of 646.79 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
PubChem CID6725569
Molecular FormulaC39H45F3N2O3
Molecular Weight646.79 g/mol
Exact Mass646.34
IUPAC Name(3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCN(c3ccc(F)cc3)CC2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)C[C@@H](O)CC1
InChIInChI=1S/C39H45F3N2O3/c1-26-4-3-16-38(2)34(15-17-39(38,47)25-43-18-20-44(21-19-43)30-10-8-29(40)9-11-30)32-13-6-27(22-31(45)12-5-26)23-33(32)37(46)28-7-14-35(41)36(42)24-28/h4,6-11,13-14,23-24,31,34,45,47H,3,5,12,15-22,25H2,1-2H3/t31-,34-,38-,39+/m0/s1
InChIKeyFCGKXVGYPDQZKO-GWXSVDOBSA-N
XLogP7.20
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 ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (CID 6725569) is (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCN(c3ccc(F)cc3)CC2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)C[C@@H](O)CC1.
What is the InChIKey of (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The InChIKey is FCGKXVGYPDQZKO-GWXSVDOBSA-N. The full InChI is InChI=1S/C39H45F3N2O3/c1-26-4-3-16-38(2)34(15-17-39(38,47)25-43-18-20-44(21-19-43)30-10-8-29(40)9-11-30)32-13-6-27(22-31(45)12-5-26)23-33(32)37(46)28-7-14-35(41)36(42)24-28/h4,6-11,13-14,23-24,31,34,45,47H,3,5,12,15-22,25H2,1-2H3/t31-,34-,38-,39+/m0/s1.
What are the key properties of (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
(3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone has a molecular weight of 646.79 g/mol, XLogP of 7.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is sourced from PubChem (CID 6725569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).