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-(1-phenylethyl)urea

C49H60F2N2O4 — CID 3506387

IUPAC1-(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-(1-phenylethyl)urea
SMILESCC(NC(=O)N(CC12CC3CC(CC(C3)C1)C2)CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(F)c(F)c3)CC(O)CCC5(C)C4CCC21C)c1ccccc1
InChIInChI=1S/C49H60F2N2O4/c1-30(34-7-5-4-6-8-34)52-43(56)53(28-46-23-31-19-32(24-46)21-33(20-31)25-46)29-48(57)16-13-41-45(48,3)15-12-40-44(2)14-11-36(54)26-47(44)17-18-49(40,41)37(27-47)42(55)35-9-10-38(50)39(51)22-35/h4-10,17-18,22,27,30-33,36,40-41,54,57H,11-16,19-21,23-26,28-29H2,1-3H3,(H,52,56)
InChIKeyDITMHUKRUBRODH-UHFFFAOYSA-N
MW779.02 g/mol
LogP9.73
Rot. Bonds8

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-(1-phenylethyl)urea

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-(1-phenylethyl)urea (PubChem CID 3506387) has the molecular formula C49H60F2N2O4 and a molecular weight of 779.02 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-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-(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-(1-phenylethyl)urea
PubChem CID3506387
Molecular FormulaC49H60F2N2O4
Molecular Weight779.02 g/mol
Exact Mass778.45
IUPAC Name1-(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-(1-phenylethyl)urea
SMILESCC(NC(=O)N(CC12CC3CC(CC(C3)C1)C2)CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(F)c(F)c3)CC(O)CCC5(C)C4CCC21C)c1ccccc1
InChIInChI=1S/C49H60F2N2O4/c1-30(34-7-5-4-6-8-34)52-43(56)53(28-46-23-31-19-32(24-46)21-33(20-31)25-46)29-48(57)16-13-41-45(48,3)15-12-40-44(2)14-11-36(54)26-47(44)17-18-49(40,41)37(27-47)42(55)35-9-10-38(50)39(51)22-35/h4-10,17-18,22,27,30-33,36,40-41,54,57H,11-16,19-21,23-26,28-29H2,1-3H3,(H,52,56)
InChIKeyDITMHUKRUBRODH-UHFFFAOYSA-N
XLogP9.73
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.02
LogP ≤ 59.73
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-(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-(1-phenylethyl)urea with MolForge

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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-(1-phenylethyl)urea?
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-(1-phenylethyl)urea (CID 3506387) 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-(1-phenylethyl)urea.
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-(1-phenylethyl)urea?
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-(1-phenylethyl)urea is CC(NC(=O)N(CC12CC3CC(CC(C3)C1)C2)CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(F)c(F)c3)CC(O)CCC5(C)C4CCC21C)c1ccccc1.
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-(1-phenylethyl)urea?
The InChIKey is DITMHUKRUBRODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60F2N2O4/c1-30(34-7-5-4-6-8-34)52-43(56)53(28-46-23-31-19-32(24-46)21-33(20-31)25-46)29-48(57)16-13-41-45(48,3)15-12-40-44(2)14-11-36(54)26-47(44)17-18-49(40,41)37(27-47)42(55)35-9-10-38(50)39(51)22-35/h4-10,17-18,22,27,30-33,36,40-41,54,57H,11-16,19-21,23-26,28-29H2,1-3H3,(H,52,56).
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-(1-phenylethyl)urea?
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-(1-phenylethyl)urea has a molecular weight of 779.02 g/mol, XLogP of 9.73, 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-(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-(1-phenylethyl)urea is sourced from PubChem (CID 3506387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).