2-(2-chloro-6-fluorophenyl)-1-[5-[[4-[(4-chlorophenyl)-phenylmethyl]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]ethanone

C47H53Cl2FN2O3 — CID 3263172

IUPAC2-(2-chloro-6-fluorophenyl)-1-[5-[[4-[(4-chlorophenyl)-phenylmethyl]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]ethanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C47H53Cl2FN2O3/c1-43-18-15-34(53)28-45(43)21-22-47(36(29-45)39(54)27-35-37(49)9-6-10-38(35)50)40(43)16-19-44(2)41(47)17-20-46(44,55)30-51-23-25-52(26-24-51)42(31-7-4-3-5-8-31)32-11-13-33(48)14-12-32/h3-14,21-22,29,34,40-42,53,55H,15-20,23-28,30H2,1-2H3
InChIKeyXWPJVWMVSHWPFK-UHFFFAOYSA-N
MW783.86 g/mol
LogP9.24
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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[5-[[4-[(4-chlorophenyl)-phenylmethyl]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]ethanone (PubChem CID 3263172) 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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
PubChem CID3263172
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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C47H53Cl2FN2O3/c1-43-18-15-34(53)28-45(43)21-22-47(36(29-45)39(54)27-35-37(49)9-6-10-38(35)50)40(43)16-19-44(2)41(47)17-20-46(44,55)30-51-23-25-52(26-24-51)42(31-7-4-3-5-8-31)32-11-13-33(48)14-12-32/h3-14,21-22,29,34,40-42,53,55H,15-20,23-28,30H2,1-2H3
InChIKeyXWPJVWMVSHWPFK-UHFFFAOYSA-N
XLogP9.24
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 ≤ 59.24
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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
CID 118712843
(4R)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
CID 118712844
1-[5-[[1-Adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 3252020
1-[5-[(4-Benzylpiperidin-1-yl)methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 3321928
2-(2-Chloro-6-fluorophenyl)-1-[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]ethanone
CID 3371103
1-[5-[(4-Acetylpiperazin-1-yl)methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 3374888
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
2-(2-Chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
CID 3525384
[5-[[4-[(4-Chlorophenyl)-phenylmethyl]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]-[3-(trifluoromethyl)phenyl]methanone
CID 3525556
3-Benzyl-17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
CID 3598151
ethyl N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate
CID 3631300
1-[5-[[Benzyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 3657563

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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone (CID 3263172) is 2-(2-chloro-6-fluorophenyl)-1-[5-[[4-[(4-chlorophenyl)-phenylmethyl]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]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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone is CC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone?
The InChIKey is XWPJVWMVSHWPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53Cl2FN2O3/c1-43-18-15-34(53)28-45(43)21-22-47(36(29-45)39(54)27-35-37(49)9-6-10-38(35)50)40(43)16-19-44(2)41(47)17-20-46(44,55)30-51-23-25-52(26-24-51)42(31-7-4-3-5-8-31)32-11-13-33(48)14-12-32/h3-14,21-22,29,34,40-42,53,55H,15-20,23-28,30H2,1-2H3.
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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[5-[[4-[(4-chlorophenyl)-phenylmethyl]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]ethanone has a molecular weight of 783.86 g/mol, XLogP of 9.24, 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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone is sourced from PubChem (CID 3263172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).