1-(1-adamantylmethyl)-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-phenylurea

C48H58ClFN2O4 — CID 3459737

IUPAC1-(1-adamantylmethyl)-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-phenylurea
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CC23CC4CC(CC(C4)C2)C3)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
InChIInChI=1S/C48H58ClFN2O4/c1-31-8-7-18-46(2)41(38-16-14-32(23-37(53)15-13-31)24-39(38)44(54)25-40-42(49)11-6-12-43(40)50)17-19-48(46,56)30-52(45(55)51-36-9-4-3-5-10-36)29-47-26-33-20-34(27-47)22-35(21-33)28-47/h3-6,8-12,14,16,24,33-35,37,41,53,56H,7,13,15,17-23,25-30H2,1-2H3,(H,51,55)
InChIKeyWYGDGOCRGZHDBG-UHFFFAOYSA-N
MW781.45 g/mol
LogP10.69
Rot. Bonds8

About 1-(1-adamantylmethyl)-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-phenylurea

1-(1-adamantylmethyl)-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-phenylurea (PubChem CID 3459737) has the molecular formula C48H58ClFN2O4 and a molecular weight of 781.45 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-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-phenylurea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-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-phenylurea
PubChem CID3459737
Molecular FormulaC48H58ClFN2O4
Molecular Weight781.45 g/mol
Exact Mass780.41
IUPAC Name1-(1-adamantylmethyl)-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-phenylurea
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CC23CC4CC(CC(C4)C2)C3)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
InChIInChI=1S/C48H58ClFN2O4/c1-31-8-7-18-46(2)41(38-16-14-32(23-37(53)15-13-31)24-39(38)44(54)25-40-42(49)11-6-12-43(40)50)17-19-48(46,56)30-52(45(55)51-36-9-4-3-5-10-36)29-47-26-33-20-34(27-47)22-35(21-33)28-47/h3-6,8-12,14,16,24,33-35,37,41,53,56H,7,13,15,17-23,25-30H2,1-2H3,(H,51,55)
InChIKeyWYGDGOCRGZHDBG-UHFFFAOYSA-N
XLogP10.69
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.45
LogP ≤ 510.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1-adamantylmethyl)-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-phenylurea with MolForge

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Related Compounds

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]-1-(3-methoxypropyl)-3-phenylurea
CID 3315162
1-(1-Adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea
CID 3347635
1-Benzyl-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenylurea
CID 3403294
1-(1-Adamantylmethyl)-1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenylurea
CID 3409959
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]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-propan-2-ylurea
CID 3434446
1-[[5,13-Dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-propylurea
CID 3474823
1-[[17-(3,4-Difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea
CID 3484054
1-[[5,13-Dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea
CID 3484056
1-Benzyl-1-[[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]-3-phenylurea
CID 3505598
1-(1-Adamantylmethyl)-1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea
CID 3581144
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-propylurea
CID 3631746
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-(1-phenylethyl)-1-propylurea
CID 3633028

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-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-phenylurea?
The IUPAC name of 1-(1-adamantylmethyl)-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-phenylurea (CID 3459737) is 1-(1-adamantylmethyl)-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-phenylurea.
What is the SMILES notation for 1-(1-adamantylmethyl)-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-phenylurea?
The canonical SMILES for 1-(1-adamantylmethyl)-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-phenylurea is CC1=CCCC2(C)C(CCC2(O)CN(CC23CC4CC(CC(C4)C2)C3)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1.
What is the InChIKey of 1-(1-adamantylmethyl)-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-phenylurea?
The InChIKey is WYGDGOCRGZHDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58ClFN2O4/c1-31-8-7-18-46(2)41(38-16-14-32(23-37(53)15-13-31)24-39(38)44(54)25-40-42(49)11-6-12-43(40)50)17-19-48(46,56)30-52(45(55)51-36-9-4-3-5-10-36)29-47-26-33-20-34(27-47)22-35(21-33)28-47/h3-6,8-12,14,16,24,33-35,37,41,53,56H,7,13,15,17-23,25-30H2,1-2H3,(H,51,55).
What are the key properties of 1-(1-adamantylmethyl)-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-phenylurea?
1-(1-adamantylmethyl)-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-phenylurea has a molecular weight of 781.45 g/mol, XLogP of 10.69, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-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-phenylurea is sourced from PubChem (CID 3459737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).