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-yl-1-propylurea

C37H50ClFN2O4 — CID 3340999

IUPAC1-[[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-yl-1-propylurea
SMILESCCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC5(C)C4CCC21C)C(=O)NC(C)C
InChIInChI=1S/C37H50ClFN2O4/c1-6-18-41(32(44)40-23(2)3)22-36(45)15-12-31-34(36,5)14-11-30-33(4)13-10-24(42)20-35(33)16-17-37(30,31)26(21-35)29(43)19-25-27(38)8-7-9-28(25)39/h7-9,16-17,21,23-24,30-31,42,45H,6,10-15,18-20,22H2,1-5H3,(H,40,44)
InChIKeyFZRZGELIUPJLCK-UHFFFAOYSA-N
MW641.27 g/mol
LogP7.01
Rot. Bonds8

About 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-yl-1-propylurea

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-yl-1-propylurea (PubChem CID 3340999) has the molecular formula C37H50ClFN2O4 and a molecular weight of 641.27 g/mol. Its IUPAC name is 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-yl-1-propylurea.

Molecular Properties

Compound Name1-[[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-yl-1-propylurea
PubChem CID3340999
Molecular FormulaC37H50ClFN2O4
Molecular Weight641.27 g/mol
Exact Mass640.34
IUPAC Name1-[[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-yl-1-propylurea
SMILESCCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC5(C)C4CCC21C)C(=O)NC(C)C
InChIInChI=1S/C37H50ClFN2O4/c1-6-18-41(32(44)40-23(2)3)22-36(45)15-12-31-34(36,5)14-11-30-33(4)13-10-24(42)20-35(33)16-17-37(30,31)26(21-35)29(43)19-25-27(38)8-7-9-28(25)39/h7-9,16-17,21,23-24,30-31,42,45H,6,10-15,18-20,22H2,1-5H3,(H,40,44)
InChIKeyFZRZGELIUPJLCK-UHFFFAOYSA-N
XLogP7.01
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.27
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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-yl-1-propylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-yl-1-propylurea?
The IUPAC name of 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-yl-1-propylurea (CID 3340999) is 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-yl-1-propylurea.
What is the SMILES notation for 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-yl-1-propylurea?
The canonical SMILES for 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-yl-1-propylurea is CCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC5(C)C4CCC21C)C(=O)NC(C)C.
What is the InChIKey of 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-yl-1-propylurea?
The InChIKey is FZRZGELIUPJLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50ClFN2O4/c1-6-18-41(32(44)40-23(2)3)22-36(45)15-12-31-34(36,5)14-11-30-33(4)13-10-24(42)20-35(33)16-17-37(30,31)26(21-35)29(43)19-25-27(38)8-7-9-28(25)39/h7-9,16-17,21,23-24,30-31,42,45H,6,10-15,18-20,22H2,1-5H3,(H,40,44).
What are the key properties of 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-yl-1-propylurea?
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-yl-1-propylurea has a molecular weight of 641.27 g/mol, XLogP of 7.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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-yl-1-propylurea is sourced from PubChem (CID 3340999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).