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)-1-propylurea

C41H50F2N2O4 — CID 3366423

IUPAC1-[[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)-1-propylurea
SMILESCCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(F)c(F)c3)CC(O)CCC5(C)C4CCC21C)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C41H50F2N2O4/c1-5-21-45(36(48)44-26(2)27-9-7-6-8-10-27)25-40(49)18-15-34-38(40,4)17-14-33-37(3)16-13-29(46)23-39(37)19-20-41(33,34)30(24-39)35(47)28-11-12-31(42)32(43)22-28/h6-12,19-20,22,24,26,29,33-34,46,49H,5,13-18,21,23,25H2,1-4H3,(H,44,48)
InChIKeyZHKLDTXBOAVYDS-UHFFFAOYSA-N
MW672.86 g/mol
LogP7.92
Rot. Bonds8

About 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)-1-propylurea

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)-1-propylurea (PubChem CID 3366423) has the molecular formula C41H50F2N2O4 and a molecular weight of 672.86 g/mol. Its IUPAC name is 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)-1-propylurea.

Molecular Properties

Compound Name1-[[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)-1-propylurea
PubChem CID3366423
Molecular FormulaC41H50F2N2O4
Molecular Weight672.86 g/mol
Exact Mass672.37
IUPAC Name1-[[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)-1-propylurea
SMILESCCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(F)c(F)c3)CC(O)CCC5(C)C4CCC21C)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C41H50F2N2O4/c1-5-21-45(36(48)44-26(2)27-9-7-6-8-10-27)25-40(49)18-15-34-38(40,4)17-14-33-37(3)16-13-29(46)23-39(37)19-20-41(33,34)30(24-39)35(47)28-11-12-31(42)32(43)22-28/h6-12,19-20,22,24,26,29,33-34,46,49H,5,13-18,21,23,25H2,1-4H3,(H,44,48)
InChIKeyZHKLDTXBOAVYDS-UHFFFAOYSA-N
XLogP7.92
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.86
LogP ≤ 57.92
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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-propylurea with MolForge

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Related Compounds

US20230322846, Example 116
CID 167349886
US20230322846, Example 103
CID 169292401
US20230322846, Example 134
CID 169292407
US20230322846, Example 113
CID 169292413
US20230322846, Example 132
CID 169292425
N-[(2S,3R,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-Ethyl)-2-Hydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[A]Phenanthren-3-Yl]-Benzamide
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US20230322846, Example 135
CID 169292402
US20230322846, Example 114
CID 169292434
US20230322846, Example 102
CID 169292482
N-[(3beta,4beta,5alpha)-20-(Dimethylamino)-4-hydroxypregnan-3-yl]benzamide
CID 71367060
N-[(3S,4S,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide
CID 132508273

Frequently Asked Questions

What is the IUPAC name of 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)-1-propylurea?
The IUPAC name of 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)-1-propylurea (CID 3366423) is 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)-1-propylurea.
What is the SMILES notation for 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)-1-propylurea?
The canonical SMILES for 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)-1-propylurea is CCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(F)c(F)c3)CC(O)CCC5(C)C4CCC21C)C(=O)NC(C)c1ccccc1.
What is the InChIKey of 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)-1-propylurea?
The InChIKey is ZHKLDTXBOAVYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50F2N2O4/c1-5-21-45(36(48)44-26(2)27-9-7-6-8-10-27)25-40(49)18-15-34-38(40,4)17-14-33-37(3)16-13-29(46)23-39(37)19-20-41(33,34)30(24-39)35(47)28-11-12-31(42)32(43)22-28/h6-12,19-20,22,24,26,29,33-34,46,49H,5,13-18,21,23,25H2,1-4H3,(H,44,48).
What are the key properties of 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)-1-propylurea?
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)-1-propylurea has a molecular weight of 672.86 g/mol, XLogP of 7.92, 8 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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-propylurea is sourced from PubChem (CID 3366423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).