1-(4-fluorophenyl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea

C34H49FN2O3 — CID 142392964

About 1-(4-fluorophenyl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea

1-(4-fluorophenyl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea (PubChem CID 142392964) has the molecular formula C34H49FN2O3 and a molecular weight of 552.78 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea
• PubChem CID: 142392964
• Molecular Formula: C34H49FN2O3
• Molecular Weight: 552.78 g/mol
• Exact Mass: 552.37
• IUPAC Name: 1-(4-fluorophenyl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea
• SMILES: C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@H](NC(=O)Nc6ccc(F)cc6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C34H49FN2O3/c1-20-11-16-34(39-19-20)21(2)30-29(40-34)18-28-26-10-5-22-17-25(37-31(38)36-24-8-6-23(35)7-9-24)12-14-32(22,3)27(26)13-15-33(28,30)4/h6-9,20-22,25-30H,5,10-19H2,1-4H3,(H2,36,37,38)/t20-,21-,22+,25+,26+,27-,28-,29-,30-,32-,33-,34+/m0/s1
• InChIKey: XELNURXNLQAZKP-WLEMHPFJSA-N
• XLogP: 7.76
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.78
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea?

The IUPAC name of 1-(4-fluorophenyl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea (CID 142392964) is 1-(4-fluorophenyl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea.

What is the SMILES notation for 1-(4-fluorophenyl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea?

The canonical SMILES for 1-(4-fluorophenyl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea is C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@H](NC(=O)Nc6ccc(F)cc6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of 1-(4-fluorophenyl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea?

The InChIKey is XELNURXNLQAZKP-WLEMHPFJSA-N. The full InChI is InChI=1S/C34H49FN2O3/c1-20-11-16-34(39-19-20)21(2)30-29(40-34)18-28-26-10-5-22-17-25(37-31(38)36-24-8-6-23(35)7-9-24)12-14-32(22,3)27(26)13-15-33(28,30)4/h6-9,20-22,25-30H,5,10-19H2,1-4H3,(H2,36,37,38)/t20-,21-,22+,25+,26+,27-,28-,29-,30-,32-,33-,34+/m0/s1.

What are the key properties of 1-(4-fluorophenyl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea?

1-(4-fluorophenyl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea has a molecular weight of 552.78 g/mol, XLogP of 7.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea is sourced from PubChem (CID 142392964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).