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

C40H48F2N2O4 — CID 3371106

IUPAC(3,4-difluorophenyl)-[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESCOc1ccccc1N1CCN(CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CCC6(C)C5CCC32C)CC1
InChIInChI=1S/C40H48F2N2O4/c1-36-13-10-27(45)23-38(36)16-17-40(28(24-38)35(46)26-8-9-29(41)30(42)22-26)33(36)11-14-37(2)34(40)12-15-39(37,47)25-43-18-20-44(21-19-43)31-6-4-5-7-32(31)48-3/h4-9,16-17,22,24,27,33-34,45,47H,10-15,18-21,23,25H2,1-3H3
InChIKeyKEWLPKDTTGQWPR-UHFFFAOYSA-N
MW658.83 g/mol
LogP6.57
Rot. Bonds6

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

(3,4-difluorophenyl)-[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (PubChem CID 3371106) has the molecular formula C40H48F2N2O4 and a molecular weight of 658.83 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-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)-[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
PubChem CID3371106
Molecular FormulaC40H48F2N2O4
Molecular Weight658.83 g/mol
Exact Mass658.36
IUPAC Name(3,4-difluorophenyl)-[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESCOc1ccccc1N1CCN(CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CCC6(C)C5CCC32C)CC1
InChIInChI=1S/C40H48F2N2O4/c1-36-13-10-27(45)23-38(36)16-17-40(28(24-38)35(46)26-8-9-29(41)30(42)22-26)33(36)11-14-37(2)34(40)12-15-39(37,47)25-43-18-20-44(21-19-43)31-6-4-5-7-32(31)48-3/h4-9,16-17,22,24,27,33-34,45,47H,10-15,18-21,23,25H2,1-3H3
InChIKeyKEWLPKDTTGQWPR-UHFFFAOYSA-N
XLogP6.57
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.83
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3,4-difluorophenyl)-[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-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

US20230340011, Example 624.
CID 169312556
(10S,13S,17R)-17-hydroxy-17-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 44270205
N-[(1S,3aS,5S,7aR)-5-hydroxy-7a-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-4-(trifluoromethyl)benzamide
CID 45783866
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-(2-methoxyphenyl)benzamide
CID 53345386
(11R,13S,17S)-17-hydroxy-11-[4-[(2-methoxyanilino)methyl]phenyl]-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 53345808
[4-[5-[[6,7-Bis(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-2-methoxyphenyl]piperazin-1-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 71242781
4-[(11R,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-(2-methoxyphenyl)benzamide
CID 88917955
(8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[(2-methoxyanilino)methyl]phenyl]-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 89314730
(8S,11R,13S,14S,17R)-17-hydroxy-11-[4-[(2-methoxyanilino)methyl]phenyl]-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 89314732
4-[(11R,13S,17R)-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-(2-methoxyphenyl)benzamide
CID 89438119
4-[1-cyclohexyl-4-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-1-hydroxybutan-2-yl]-N,N-dimethylbenzamide
CID 145779272
(6S,9R)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-17-[4-[[3-methoxy-4-(methylamino)phenyl]methyl]phenyl]peroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 173977079

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-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)-[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (CID 3371106) is (3,4-difluorophenyl)-[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-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)-[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-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)-[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is COc1ccccc1N1CCN(CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CCC6(C)C5CCC32C)CC1.
What is the InChIKey of (3,4-difluorophenyl)-[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The InChIKey is KEWLPKDTTGQWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48F2N2O4/c1-36-13-10-27(45)23-38(36)16-17-40(28(24-38)35(46)26-8-9-29(41)30(42)22-26)33(36)11-14-37(2)34(40)12-15-39(37,47)25-43-18-20-44(21-19-43)31-6-4-5-7-32(31)48-3/h4-9,16-17,22,24,27,33-34,45,47H,10-15,18-21,23,25H2,1-3H3.
What are the key properties of (3,4-difluorophenyl)-[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
(3,4-difluorophenyl)-[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone has a molecular weight of 658.83 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is sourced from PubChem (CID 3371106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).