1-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]-3-(2-oxoethyl)urea

C34H47FN2O4 — CID 130435789

IUPAC1-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]-3-(2-oxoethyl)urea
SMILESCC1(C)COC2(CCC3=C4C(c5ccc(CNC(=O)NCC=O)cc5)CC5(C)C(CF)CCC5C4CCC3C2)OC1
InChIInChI=1S/C34H47FN2O4/c1-32(2)20-40-34(41-21-32)13-12-26-24(16-34)8-10-27-29-11-9-25(18-35)33(29,3)17-28(30(26)27)23-6-4-22(5-7-23)19-37-31(39)36-14-15-38/h4-7,15,24-25,27-29H,8-14,16-21H2,1-3H3,(H2,36,37,39)
InChIKeySFURRPOUVZFTPI-UHFFFAOYSA-N
MW566.76 g/mol
LogP6.45
Rot. Bonds6

About 1-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]-3-(2-oxoethyl)urea

1-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]-3-(2-oxoethyl)urea (PubChem CID 130435789) has the molecular formula C34H47FN2O4 and a molecular weight of 566.76 g/mol. Its IUPAC name is 1-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]-3-(2-oxoethyl)urea.

Molecular Properties

Compound Name1-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]-3-(2-oxoethyl)urea
PubChem CID130435789
Molecular FormulaC34H47FN2O4
Molecular Weight566.76 g/mol
Exact Mass566.35
IUPAC Name1-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]-3-(2-oxoethyl)urea
SMILESCC1(C)COC2(CCC3=C4C(c5ccc(CNC(=O)NCC=O)cc5)CC5(C)C(CF)CCC5C4CCC3C2)OC1
InChIInChI=1S/C34H47FN2O4/c1-32(2)20-40-34(41-21-32)13-12-26-24(16-34)8-10-27-29-11-9-25(18-35)33(29,3)17-28(30(26)27)23-6-4-22(5-7-23)19-37-31(39)36-14-15-38/h4-7,15,24-25,27-29H,8-14,16-21H2,1-3H3,(H2,36,37,39)
InChIKeySFURRPOUVZFTPI-UHFFFAOYSA-N
XLogP6.45
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.76
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]-3-(2-oxoethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]-3-(2-oxoethyl)urea?
The IUPAC name of 1-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]-3-(2-oxoethyl)urea (CID 130435789) is 1-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]-3-(2-oxoethyl)urea.
What is the SMILES notation for 1-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]-3-(2-oxoethyl)urea?
The canonical SMILES for 1-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]-3-(2-oxoethyl)urea is CC1(C)COC2(CCC3=C4C(c5ccc(CNC(=O)NCC=O)cc5)CC5(C)C(CF)CCC5C4CCC3C2)OC1.
What is the InChIKey of 1-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]-3-(2-oxoethyl)urea?
The InChIKey is SFURRPOUVZFTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47FN2O4/c1-32(2)20-40-34(41-21-32)13-12-26-24(16-34)8-10-27-29-11-9-25(18-35)33(29,3)17-28(30(26)27)23-6-4-22(5-7-23)19-37-31(39)36-14-15-38/h4-7,15,24-25,27-29H,8-14,16-21H2,1-3H3,(H2,36,37,39).
What are the key properties of 1-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]-3-(2-oxoethyl)urea?
1-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]-3-(2-oxoethyl)urea has a molecular weight of 566.76 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]-3-(2-oxoethyl)urea is sourced from PubChem (CID 130435789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).