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

C40H48F2N2O4 — CID 3453999

IUPAC(3,4-difluorophenyl)-[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCOc1ccccc1N1CCN(CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(F)c(F)c4)CC(O)CCC(C)=CCCC32C)CC1
InChIInChI=1S/C40H48F2N2O4/c1-27-7-6-17-39(2)33(16-18-40(39,47)26-43-19-21-44(22-20-43)36-8-4-5-9-37(36)48-3)31-14-11-28(23-30(45)13-10-27)24-32(31)38(46)29-12-15-34(41)35(42)25-29/h4-5,7-9,11-12,14-15,24-25,30,33,45,47H,6,10,13,16-23,26H2,1-3H3
InChIKeyCBVOVNYPPQSDNT-UHFFFAOYSA-N
MW658.83 g/mol
LogP7.07
Rot. Bonds6

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

(3,4-difluorophenyl)-[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (PubChem CID 3453999) 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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
PubChem CID3453999
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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCOc1ccccc1N1CCN(CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(F)c(F)c4)CC(O)CCC(C)=CCCC32C)CC1
InChIInChI=1S/C40H48F2N2O4/c1-27-7-6-17-39(2)33(16-18-40(39,47)26-43-19-21-44(22-20-43)36-8-4-5-9-37(36)48-3)31-14-11-28(23-30(45)13-10-27)24-32(31)38(46)29-12-15-34(41)35(42)25-29/h4-5,7-9,11-12,14-15,24-25,30,33,45,47H,6,10,13,16-23,26H2,1-3H3
InChIKeyCBVOVNYPPQSDNT-UHFFFAOYSA-N
XLogP7.07
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 ≤ 57.07
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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone with MolForge

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Related Compounds

N-(3-hydroxy-4-(4-(2-methoxyphenyl)piperazin-1-yl)-butyl)-9H-fluorene-2-carboxamide
CID 25141533
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)-2-hydroxybutyl)-9H-fluorene-2-carboxamide
CID 44427840
N-{2-[4-(4-fluorobenzoyl)piperidino]ethyl}-4-hydroxymethyl-N-(2-methoxyphenyl)benzamide
CID 19689926
1,3-Indandione, 2-p-methoxyphenyl-2-(3-(4-(o-methoxyphenyl)-1-piperazinyl)propyl)-, dihydrochloride
CID 208229
1,3-Indandione, 2-(4-(4-(o-methoxyphenyl)-1-piperazinyl)butyl)-2-phenyl-
CID 3039717
Indan-1,3-dione, 2-(2-oxo-4-(4-(o-methoxyphenyl)-1-piperazinyl)butyl)-2-phenyl-
CID 3040071
(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
2-[1-cyclohexyl-4-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-1-hydroxybutan-2-yl]-N,N-dimethylbenzamide
CID 11756115
6-fluoro-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 18381986
N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-(hydroxymethyl)-N-(2-methoxyphenyl)benzamide
CID 19689827
N-{2-[4-(4-fluorobenzoyl)piperidino]ethyl}-4-methoxymethyl-N-(2-methoxyphenyl)benzamide
CID 19689885
2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-(hydroxymethyl)-N-(2-methoxyphenyl)benzamide
CID 22357038

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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (CID 3453999) is (3,4-difluorophenyl)-[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-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)-[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-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)-[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is COc1ccccc1N1CCN(CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(F)c(F)c4)CC(O)CCC(C)=CCCC32C)CC1.
What is the InChIKey of (3,4-difluorophenyl)-[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The InChIKey is CBVOVNYPPQSDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48F2N2O4/c1-27-7-6-17-39(2)33(16-18-40(39,47)26-43-19-21-44(22-20-43)36-8-4-5-9-37(36)48-3)31-14-11-28(23-30(45)13-10-27)24-32(31)38(46)29-12-15-34(41)35(42)25-29/h4-5,7-9,11-12,14-15,24-25,30,33,45,47H,6,10,13,16-23,26H2,1-3H3.
What are the key properties of (3,4-difluorophenyl)-[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
(3,4-difluorophenyl)-[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone has a molecular weight of 658.83 g/mol, XLogP of 7.07, 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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is sourced from PubChem (CID 3453999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).