2-(2-chloro-6-fluorophenyl)-1-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone

C47H53Cl2FN2O3 — CID 3460376

IUPAC2-(2-chloro-6-fluorophenyl)-1-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
SMILESCC1=CCCC2(C)C(CCC2(O)CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
InChIInChI=1S/C47H53Cl2FN2O3/c1-32-8-7-22-46(2)41(38-20-14-33(28-37(53)19-13-32)29-39(38)44(54)30-40-42(49)11-6-12-43(40)50)21-23-47(46,55)31-51-24-26-52(27-25-51)45(34-9-4-3-5-10-34)35-15-17-36(48)18-16-35/h3-6,8-12,14-18,20,29,37,41,45,53,55H,7,13,19,21-28,30-31H2,1-2H3
InChIKeyZFVMDFFHBFVJCO-UHFFFAOYSA-N
MW783.86 g/mol
LogP10.00
Rot. Bonds8

About 2-(2-chloro-6-fluorophenyl)-1-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone (PubChem CID 3460376) has the molecular formula C47H53Cl2FN2O3 and a molecular weight of 783.86 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
PubChem CID3460376
Molecular FormulaC47H53Cl2FN2O3
Molecular Weight783.86 g/mol
Exact Mass782.34
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
SMILESCC1=CCCC2(C)C(CCC2(O)CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
InChIInChI=1S/C47H53Cl2FN2O3/c1-32-8-7-22-46(2)41(38-20-14-33(28-37(53)19-13-32)29-39(38)44(54)30-40-42(49)11-6-12-43(40)50)21-23-47(46,55)31-51-24-26-52(27-25-51)45(34-9-4-3-5-10-34)35-15-17-36(48)18-16-35/h3-6,8-12,14-18,20,29,37,41,45,53,55H,7,13,19,21-28,30-31H2,1-2H3
InChIKeyZFVMDFFHBFVJCO-UHFFFAOYSA-N
XLogP10.00
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.86
LogP ≤ 510.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-chloro-6-fluorophenyl)-1-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone (CID 3460376) is 2-(2-chloro-6-fluorophenyl)-1-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone is CC1=CCCC2(C)C(CCC2(O)CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone?
The InChIKey is ZFVMDFFHBFVJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53Cl2FN2O3/c1-32-8-7-22-46(2)41(38-20-14-33(28-37(53)19-13-32)29-39(38)44(54)30-40-42(49)11-6-12-43(40)50)21-23-47(46,55)31-51-24-26-52(27-25-51)45(34-9-4-3-5-10-34)35-15-17-36(48)18-16-35/h3-6,8-12,14-18,20,29,37,41,45,53,55H,7,13,19,21-28,30-31H2,1-2H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone has a molecular weight of 783.86 g/mol, XLogP of 10.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone is sourced from PubChem (CID 3460376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).