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

C47H56F2N2O4 — CID 3581144

About 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

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 (PubChem CID 3581144) has the molecular formula C47H56F2N2O4 and a molecular weight of 750.97 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 3581144
• Molecular Formula: C47H56F2N2O4
• Molecular Weight: 750.97 g/mol
• Exact Mass: 750.42
• IUPAC Name: 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
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(O)CN(CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C47H56F2N2O4/c1-42-13-10-34(52)25-45(42)16-17-47(35(26-45)40(53)32-8-9-36(48)37(49)21-32)38(42)11-14-43(2)39(47)12-15-46(43,55)28-51(41(54)50-33-6-4-3-5-7-33)27-44-22-29-18-30(23-44)20-31(19-29)24-44/h3-9,16-17,21,26,29-31,34,38-39,52,55H,10-15,18-20,22-25,27-28H2,1-2H3,(H,50,54)
• InChIKey: NXNZBFCAVGUIMQ-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.97
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(O)CN(CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1.

What is the InChIKey of 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?

The InChIKey is NXNZBFCAVGUIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56F2N2O4/c1-42-13-10-34(52)25-45(42)16-17-47(35(26-45)40(53)32-8-9-36(48)37(49)21-32)38(42)11-14-43(2)39(47)12-15-46(43,55)28-51(41(54)50-33-6-4-3-5-7-33)27-44-22-29-18-30(23-44)20-31(19-29)24-44/h3-9,16-17,21,26,29-31,34,38-39,52,55H,10-15,18-20,22-25,27-28H2,1-2H3,(H,50,54).

What are the key properties of 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?

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 has a molecular weight of 750.97 g/mol, XLogP of 9.49, 7 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-(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 is sourced from PubChem (CID 3581144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).