1-(1-adamantylmethyl)-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-propan-2-ylurea

C45H60ClFN2O4 — CID 3392455

IUPAC1-(1-adamantylmethyl)-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-propan-2-ylurea
SMILESCC(C)NC(=O)N(CC12CC3CC(CC(C3)C1)C2)CC1(O)CCC2C34C=CC5(C=C3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC5(C)C4CCC21C
InChIInChI=1S/C45H60ClFN2O4/c1-27(2)48-39(52)49(25-42-20-28-16-29(21-42)18-30(17-28)22-42)26-44(53)13-10-38-41(44,4)12-9-37-40(3)11-8-31(50)23-43(40)14-15-45(37,38)33(24-43)36(51)19-32-34(46)6-5-7-35(32)47/h5-7,14-15,24,27-31,37-38,50,53H,8-13,16-23,25-26H2,1-4H3,(H,48,52)
InChIKeyFLKFNJJZWSSGHD-UHFFFAOYSA-N
MW747.44 g/mol
LogP8.82
Rot. Bonds8

About 1-(1-adamantylmethyl)-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-propan-2-ylurea

1-(1-adamantylmethyl)-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-propan-2-ylurea (PubChem CID 3392455) has the molecular formula C45H60ClFN2O4 and a molecular weight of 747.44 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-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-propan-2-ylurea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-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-propan-2-ylurea
PubChem CID3392455
Molecular FormulaC45H60ClFN2O4
Molecular Weight747.44 g/mol
Exact Mass746.42
IUPAC Name1-(1-adamantylmethyl)-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-propan-2-ylurea
SMILESCC(C)NC(=O)N(CC12CC3CC(CC(C3)C1)C2)CC1(O)CCC2C34C=CC5(C=C3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC5(C)C4CCC21C
InChIInChI=1S/C45H60ClFN2O4/c1-27(2)48-39(52)49(25-42-20-28-16-29(21-42)18-30(17-28)22-42)26-44(53)13-10-38-41(44,4)12-9-37-40(3)11-8-31(50)23-43(40)14-15-45(37,38)33(24-43)36(51)19-32-34(46)6-5-7-35(32)47/h5-7,14-15,24,27-31,37-38,50,53H,8-13,16-23,25-26H2,1-4H3,(H,48,52)
InChIKeyFLKFNJJZWSSGHD-UHFFFAOYSA-N
XLogP8.82
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.44
LogP ≤ 58.82
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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-ylurea with MolForge

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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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-(1-adamantylmethyl)-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-propan-2-ylurea (CID 3392455) is 1-(1-adamantylmethyl)-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-propan-2-ylurea.
What is the SMILES notation for 1-(1-adamantylmethyl)-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-propan-2-ylurea?
The canonical SMILES for 1-(1-adamantylmethyl)-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-propan-2-ylurea is CC(C)NC(=O)N(CC12CC3CC(CC(C3)C1)C2)CC1(O)CCC2C34C=CC5(C=C3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC5(C)C4CCC21C.
What is the InChIKey of 1-(1-adamantylmethyl)-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-propan-2-ylurea?
The InChIKey is FLKFNJJZWSSGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60ClFN2O4/c1-27(2)48-39(52)49(25-42-20-28-16-29(21-42)18-30(17-28)22-42)26-44(53)13-10-38-41(44,4)12-9-37-40(3)11-8-31(50)23-43(40)14-15-45(37,38)33(24-43)36(51)19-32-34(46)6-5-7-35(32)47/h5-7,14-15,24,27-31,37-38,50,53H,8-13,16-23,25-26H2,1-4H3,(H,48,52).
What are the key properties of 1-(1-adamantylmethyl)-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-propan-2-ylurea?
1-(1-adamantylmethyl)-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-propan-2-ylurea has a molecular weight of 747.44 g/mol, XLogP of 8.82, 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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 3392455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).