3-(2,4-difluorophenyl)-1-heptyl-1-[5-(13-oxa-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-ylsulfanyl)pentyl]urea

C34H38F2N4O2S — CID 10438615

About 3-(2,4-difluorophenyl)-1-heptyl-1-[5-(13-oxa-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-ylsulfanyl)pentyl]urea

3-(2,4-difluorophenyl)-1-heptyl-1-[5-(13-oxa-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-ylsulfanyl)pentyl]urea (PubChem CID 10438615) has the molecular formula C34H38F2N4O2S and a molecular weight of 604.77 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-heptyl-1-[5-(13-oxa-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-ylsulfanyl)pentyl]urea.

Molecular Properties

• Compound Name: 3-(2,4-difluorophenyl)-1-heptyl-1-[5-(13-oxa-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-ylsulfanyl)pentyl]urea
• PubChem CID: 10438615
• Molecular Formula: C34H38F2N4O2S
• Molecular Weight: 604.77 g/mol
• Exact Mass: 604.27
• IUPAC Name: 3-(2,4-difluorophenyl)-1-heptyl-1-[5-(13-oxa-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-ylsulfanyl)pentyl]urea
• SMILES: CCCCCCCN(CCCCCSc1nc2c([nH]1)-c1ccccc1Oc1ccccc1-2)C(=O)Nc1ccc(F)cc1F
• InChI: InChI=1S/C34H38F2N4O2S/c1-2-3-4-5-11-20-40(34(41)37-28-19-18-24(35)23-27(28)36)21-12-6-13-22-43-33-38-31-25-14-7-9-16-29(25)42-30-17-10-8-15-26(30)32(31)39-33/h7-10,14-19,23H,2-6,11-13,20-22H2,1H3,(H,37,41)(H,38,39)
• InChIKey: FOYPYCACQUAMBH-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.77
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-heptyl-1-[5-(13-oxa-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-ylsulfanyl)pentyl]urea?

The IUPAC name of 3-(2,4-difluorophenyl)-1-heptyl-1-[5-(13-oxa-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-ylsulfanyl)pentyl]urea (CID 10438615) is 3-(2,4-difluorophenyl)-1-heptyl-1-[5-(13-oxa-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-ylsulfanyl)pentyl]urea.

What is the SMILES notation for 3-(2,4-difluorophenyl)-1-heptyl-1-[5-(13-oxa-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-ylsulfanyl)pentyl]urea?

The canonical SMILES for 3-(2,4-difluorophenyl)-1-heptyl-1-[5-(13-oxa-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-ylsulfanyl)pentyl]urea is CCCCCCCN(CCCCCSc1nc2c([nH]1)-c1ccccc1Oc1ccccc1-2)C(=O)Nc1ccc(F)cc1F.

What is the InChIKey of 3-(2,4-difluorophenyl)-1-heptyl-1-[5-(13-oxa-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-ylsulfanyl)pentyl]urea?

The InChIKey is FOYPYCACQUAMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N4O2S/c1-2-3-4-5-11-20-40(34(41)37-28-19-18-24(35)23-27(28)36)21-12-6-13-22-43-33-38-31-25-14-7-9-16-29(25)42-30-17-10-8-15-26(30)32(31)39-33/h7-10,14-19,23H,2-6,11-13,20-22H2,1H3,(H,37,41)(H,38,39).

What are the key properties of 3-(2,4-difluorophenyl)-1-heptyl-1-[5-(13-oxa-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-ylsulfanyl)pentyl]urea?

3-(2,4-difluorophenyl)-1-heptyl-1-[5-(13-oxa-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-ylsulfanyl)pentyl]urea has a molecular weight of 604.77 g/mol, XLogP of 9.89, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-difluorophenyl)-1-heptyl-1-[5-(13-oxa-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-ylsulfanyl)pentyl]urea is sourced from PubChem (CID 10438615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).