1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-(2-thiophen-2-ylethyl)urea

C43H48ClFN2O4S — CID 4174714

IUPAC1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-(2-thiophen-2-ylethyl)urea
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
InChIInChI=1S/C43H48ClFN2O4S/c1-29-9-7-21-42(2)37(19-22-43(42,51)28-47(23-20-33-12-8-24-52-33)41(50)46-31-10-4-3-5-11-31)34-18-16-30(25-32(48)17-15-29)26-35(34)40(49)27-36-38(44)13-6-14-39(36)45/h3-6,8-14,16,18,24,26,32,37,48,51H,7,15,17,19-23,25,27-28H2,1-2H3,(H,46,50)
InChIKeyKXAUPRWHHMNHQB-UHFFFAOYSA-N
MW743.39 g/mol
LogP9.78
Rot. Bonds9

About 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-(2-thiophen-2-ylethyl)urea

1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-(2-thiophen-2-ylethyl)urea (PubChem CID 4174714) has the molecular formula C43H48ClFN2O4S and a molecular weight of 743.39 g/mol. Its IUPAC name is 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-(2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-(2-thiophen-2-ylethyl)urea
PubChem CID4174714
Molecular FormulaC43H48ClFN2O4S
Molecular Weight743.39 g/mol
Exact Mass742.30
IUPAC Name1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-(2-thiophen-2-ylethyl)urea
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
InChIInChI=1S/C43H48ClFN2O4S/c1-29-9-7-21-42(2)37(19-22-43(42,51)28-47(23-20-33-12-8-24-52-33)41(50)46-31-10-4-3-5-11-31)34-18-16-30(25-32(48)17-15-29)26-35(34)40(49)27-36-38(44)13-6-14-39(36)45/h3-6,8-14,16,18,24,26,32,37,48,51H,7,15,17,19-23,25,27-28H2,1-2H3,(H,46,50)
InChIKeyKXAUPRWHHMNHQB-UHFFFAOYSA-N
XLogP9.78
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.39
LogP ≤ 59.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-(2-thiophen-2-ylethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-(2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-(2-thiophen-2-ylethyl)urea (CID 4174714) is 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-(2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-(2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-(2-thiophen-2-ylethyl)urea is CC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1.
What is the InChIKey of 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-(2-thiophen-2-ylethyl)urea?
The InChIKey is KXAUPRWHHMNHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48ClFN2O4S/c1-29-9-7-21-42(2)37(19-22-43(42,51)28-47(23-20-33-12-8-24-52-33)41(50)46-31-10-4-3-5-11-31)34-18-16-30(25-32(48)17-15-29)26-35(34)40(49)27-36-38(44)13-6-14-39(36)45/h3-6,8-14,16,18,24,26,32,37,48,51H,7,15,17,19-23,25,27-28H2,1-2H3,(H,46,50).
What are the key properties of 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-(2-thiophen-2-ylethyl)urea?
1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-(2-thiophen-2-ylethyl)urea has a molecular weight of 743.39 g/mol, XLogP of 9.78, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 4174714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).