(3,4-difluorophenyl)-[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 4674253

IUPAC(3,4-difluorophenyl)-[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
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(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
InChIKeyRCNXMFGGGAXXOG-UHFFFAOYSA-N
MW646.79 g/mol
LogP6.70
Rot. Bonds5

About (3,4-difluorophenyl)-[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)-[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 4674253) has the molecular formula C39H45F3N2O3 and a molecular weight of 646.79 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[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)-[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 CID4674253
Molecular FormulaC39H45F3N2O3
Molecular Weight646.79 g/mol
Exact Mass646.34
IUPAC Name(3,4-difluorophenyl)-[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
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(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
InChIKeyRCNXMFGGGAXXOG-UHFFFAOYSA-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)-[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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Related Compounds

(8R,9S,10R,11S,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 134415868
US11124537, Table 3.16.2
CID 129304754
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[(4-phenylpiperazin-1-yl)methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 56675360
(3S,9S,10R,13S,14S,17S)-17-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 6724870
(8S,9S,10R,11S,13S,14S,17R)-17-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 15230787
4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methyl-N-phenylbenzamide
CID 53345597
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 53345599
(11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 53345918
(11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[(N-methylanilino)methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 53346462
(8S,9S,10R,13S,14S,17R)-17-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57204083
(8S,9S,10R,11R,13S,14S,17R)-17-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67792966
(8S,9S,10R,13S,14S,17R)-17-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67792968

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[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)-[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 4674253) is (3,4-difluorophenyl)-[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)-[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)-[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 CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(O)CN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (3,4-difluorophenyl)-[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-UHFFFAOYSA-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.
What are the key properties of (3,4-difluorophenyl)-[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)-[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)-[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 4674253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).