1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)-1-propylurea

C41H50F2N2O4 — CID 3631749

IUPAC1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)-1-propylurea
SMILESCCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(F)c(F)c3)CC(O)CCC(C)=CCCC21C)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C41H50F2N2O4/c1-5-22-45(39(48)44-28(3)30-11-7-6-8-12-30)26-41(49)21-19-35-33-17-14-29(23-32(46)16-13-27(2)10-9-20-40(35,41)4)24-34(33)38(47)31-15-18-36(42)37(43)25-31/h6-8,10-12,14-15,17-18,24-25,28,32,35,46,49H,5,9,13,16,19-23,26H2,1-4H3,(H,44,48)
InChIKeyMLNNNCHRMQVOOQ-UHFFFAOYSA-N
MW672.86 g/mol
LogP8.42
Rot. Bonds8

About 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)-1-propylurea

1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)-1-propylurea (PubChem CID 3631749) 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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)-1-propylurea.

Molecular Properties

Compound Name1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)-1-propylurea
PubChem CID3631749
Molecular FormulaC41H50F2N2O4
Molecular Weight672.86 g/mol
Exact Mass672.37
IUPAC Name1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)-1-propylurea
SMILESCCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(F)c(F)c3)CC(O)CCC(C)=CCCC21C)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C41H50F2N2O4/c1-5-22-45(39(48)44-28(3)30-11-7-6-8-12-30)26-41(49)21-19-35-33-17-14-29(23-32(46)16-13-27(2)10-9-20-40(35,41)4)24-34(33)38(47)31-15-18-36(42)37(43)25-31/h6-8,10-12,14-15,17-18,24-25,28,32,35,46,49H,5,9,13,16,19-23,26H2,1-4H3,(H,44,48)
InChIKeyMLNNNCHRMQVOOQ-UHFFFAOYSA-N
XLogP8.42
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 ≤ 58.42
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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)-1-propylurea with MolForge

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Related Compounds

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3-(2-bicyclo[2.2.1]heptanyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 57487554
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CID 58832540
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1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1R,2S)-6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)-1-propylurea?
The IUPAC name of 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)-1-propylurea (CID 3631749) is 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)-1-propylurea.
What is the SMILES notation for 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)-1-propylurea?
The canonical SMILES for 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)-1-propylurea is CCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(F)c(F)c3)CC(O)CCC(C)=CCCC21C)C(=O)NC(C)c1ccccc1.
What is the InChIKey of 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)-1-propylurea?
The InChIKey is MLNNNCHRMQVOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50F2N2O4/c1-5-22-45(39(48)44-28(3)30-11-7-6-8-12-30)26-41(49)21-19-35-33-17-14-29(23-32(46)16-13-27(2)10-9-20-40(35,41)4)24-34(33)38(47)31-15-18-36(42)37(43)25-31/h6-8,10-12,14-15,17-18,24-25,28,32,35,46,49H,5,9,13,16,19-23,26H2,1-4H3,(H,44,48).
What are the key properties of 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)-1-propylurea?
1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)-1-propylurea has a molecular weight of 672.86 g/mol, XLogP of 8.42, 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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)-1-propylurea is sourced from PubChem (CID 3631749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).