2-(2-chloro-6-fluorophenyl)-1-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone

C38H43ClFNO3 — CID 3352059

IUPAC2-(2-chloro-6-fluorophenyl)-1-[5-(1,3-dihydroisoindol-2-ylmethyl)-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)CN2Cc3ccccc3C2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
InChIInChI=1S/C38H43ClFNO3/c1-25-7-6-17-37(2)33(16-18-38(37,44)24-41-22-27-8-3-4-9-28(27)23-41)30-15-13-26(19-29(42)14-12-25)20-31(30)36(43)21-32-34(39)10-5-11-35(32)40/h3-5,7-11,13,15,20,29,33,42,44H,6,12,14,16-19,21-24H2,1-2H3
InChIKeyDACBSKXNZOFTBX-UHFFFAOYSA-N
MW616.22 g/mol
LogP7.96
Rot. Bonds5

About 2-(2-chloro-6-fluorophenyl)-1-[5-(1,3-dihydroisoindol-2-ylmethyl)-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-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone (PubChem CID 3352059) has the molecular formula C38H43ClFNO3 and a molecular weight of 616.22 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[5-(1,3-dihydroisoindol-2-ylmethyl)-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-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
PubChem CID3352059
Molecular FormulaC38H43ClFNO3
Molecular Weight616.22 g/mol
Exact Mass615.29
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[5-(1,3-dihydroisoindol-2-ylmethyl)-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)CN2Cc3ccccc3C2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
InChIInChI=1S/C38H43ClFNO3/c1-25-7-6-17-37(2)33(16-18-38(37,44)24-41-22-27-8-3-4-9-28(27)23-41)30-15-13-26(19-29(42)14-12-25)20-31(30)36(43)21-32-34(39)10-5-11-35(32)40/h3-5,7-11,13,15,20,29,33,42,44H,6,12,14,16-19,21-24H2,1-2H3
InChIKeyDACBSKXNZOFTBX-UHFFFAOYSA-N
XLogP7.96
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.22
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-chloro-6-fluorophenyl)-1-[5-(1,3-dihydroisoindol-2-ylmethyl)-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-(1,3-dihydroisoindol-2-ylmethyl)-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-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone (CID 3352059) is 2-(2-chloro-6-fluorophenyl)-1-[5-(1,3-dihydroisoindol-2-ylmethyl)-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-(1,3-dihydroisoindol-2-ylmethyl)-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-(1,3-dihydroisoindol-2-ylmethyl)-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)CN2Cc3ccccc3C2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone?
The InChIKey is DACBSKXNZOFTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43ClFNO3/c1-25-7-6-17-37(2)33(16-18-38(37,44)24-41-22-27-8-3-4-9-28(27)23-41)30-15-13-26(19-29(42)14-12-25)20-31(30)36(43)21-32-34(39)10-5-11-35(32)40/h3-5,7-11,13,15,20,29,33,42,44H,6,12,14,16-19,21-24H2,1-2H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[5-(1,3-dihydroisoindol-2-ylmethyl)-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-(1,3-dihydroisoindol-2-ylmethyl)-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 616.22 g/mol, XLogP of 7.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[5-(1,3-dihydroisoindol-2-ylmethyl)-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 3352059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).