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]-1-(naphthalen-1-ylmethyl)-3-phenylurea

C47H48F2N2O4 — CID 4085990

IUPAC1-[[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]-1-(naphthalen-1-ylmethyl)-3-phenylurea
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2cccc3ccccc23)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1
InChIInChI=1S/C47H48F2N2O4/c1-31-10-9-24-46(2)41(39-21-18-32(26-37(52)20-17-31)27-40(39)44(53)34-19-22-42(48)43(49)28-34)23-25-47(46,55)30-51(45(54)50-36-14-4-3-5-15-36)29-35-13-8-12-33-11-6-7-16-38(33)35/h3-8,10-16,18-19,21-22,27-28,37,41,52,55H,9,17,20,23-26,29-30H2,1-2H3,(H,50,54)
InChIKeyDLWQIGNIWBDCTC-UHFFFAOYSA-N
MW742.91 g/mol
LogP10.12
Rot. Bonds7

About 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]-1-(naphthalen-1-ylmethyl)-3-phenylurea

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]-1-(naphthalen-1-ylmethyl)-3-phenylurea (PubChem CID 4085990) has the molecular formula C47H48F2N2O4 and a molecular weight of 742.91 g/mol. Its IUPAC name is 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]-1-(naphthalen-1-ylmethyl)-3-phenylurea.

Molecular Properties

Compound Name1-[[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]-1-(naphthalen-1-ylmethyl)-3-phenylurea
PubChem CID4085990
Molecular FormulaC47H48F2N2O4
Molecular Weight742.91 g/mol
Exact Mass742.36
IUPAC Name1-[[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]-1-(naphthalen-1-ylmethyl)-3-phenylurea
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2cccc3ccccc23)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1
InChIInChI=1S/C47H48F2N2O4/c1-31-10-9-24-46(2)41(39-21-18-32(26-37(52)20-17-31)27-40(39)44(53)34-19-22-42(48)43(49)28-34)23-25-47(46,55)30-51(45(54)50-36-14-4-3-5-15-36)29-35-13-8-12-33-11-6-7-16-38(33)35/h3-8,10-16,18-19,21-22,27-28,37,41,52,55H,9,17,20,23-26,29-30H2,1-2H3,(H,50,54)
InChIKeyDLWQIGNIWBDCTC-UHFFFAOYSA-N
XLogP10.12
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.91
LogP ≤ 510.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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]-1-(naphthalen-1-ylmethyl)-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-[[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-(naphthalen-1-ylmethyl)-3-propan-2-ylurea
CID 3333957
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-(1-Adamantylmethyl)-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-(4-methoxyphenyl)urea
CID 3366426
1-[[5,13-Dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 3391613
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-(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
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

Frequently Asked Questions

What is the IUPAC name of 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]-1-(naphthalen-1-ylmethyl)-3-phenylurea?
The IUPAC name of 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]-1-(naphthalen-1-ylmethyl)-3-phenylurea (CID 4085990) is 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]-1-(naphthalen-1-ylmethyl)-3-phenylurea.
What is the SMILES notation for 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]-1-(naphthalen-1-ylmethyl)-3-phenylurea?
The canonical SMILES for 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]-1-(naphthalen-1-ylmethyl)-3-phenylurea is CC1=CCCC2(C)C(CCC2(O)CN(Cc2cccc3ccccc23)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1.
What is the InChIKey of 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]-1-(naphthalen-1-ylmethyl)-3-phenylurea?
The InChIKey is DLWQIGNIWBDCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48F2N2O4/c1-31-10-9-24-46(2)41(39-21-18-32(26-37(52)20-17-31)27-40(39)44(53)34-19-22-42(48)43(49)28-34)23-25-47(46,55)30-51(45(54)50-36-14-4-3-5-15-36)29-35-13-8-12-33-11-6-7-16-38(33)35/h3-8,10-16,18-19,21-22,27-28,37,41,52,55H,9,17,20,23-26,29-30H2,1-2H3,(H,50,54).
What are the key properties of 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]-1-(naphthalen-1-ylmethyl)-3-phenylurea?
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]-1-(naphthalen-1-ylmethyl)-3-phenylurea has a molecular weight of 742.91 g/mol, XLogP of 10.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-1-(naphthalen-1-ylmethyl)-3-phenylurea is sourced from PubChem (CID 4085990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).