3-(2,4-difluorophenyl)-1-[5-(13,15-dioxa-3,5-diazatetracyclo[14.4.0.02,6.07,12]icosa-1(20),2(6),3,7,9,11,16,18-octaen-4-ylsulfanyl)pentyl]-1-heptylurea

C35H40F2N4O3S — CID 10416627

IUPAC3-(2,4-difluorophenyl)-1-[5-(13,15-dioxa-3,5-diazatetracyclo[14.4.0.02,6.07,12]icosa-1(20),2(6),3,7,9,11,16,18-octaen-4-ylsulfanyl)pentyl]-1-heptylurea
SMILESCCCCCCCN(CCCCCSc1nc2c([nH]1)-c1ccccc1OCOc1ccccc1-2)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C35H40F2N4O3S/c1-2-3-4-5-11-20-41(35(42)38-29-19-18-25(36)23-28(29)37)21-12-6-13-22-45-34-39-32-26-14-7-9-16-30(26)43-24-44-31-17-10-8-15-27(31)33(32)40-34/h7-10,14-19,23H,2-6,11-13,20-22,24H2,1H3,(H,38,42)(H,39,40)
InChIKeyCJGCUCYNYNHHAJ-UHFFFAOYSA-N
MW634.79 g/mol
LogP9.52
Rot. Bonds14

About 3-(2,4-difluorophenyl)-1-[5-(13,15-dioxa-3,5-diazatetracyclo[14.4.0.02,6.07,12]icosa-1(20),2(6),3,7,9,11,16,18-octaen-4-ylsulfanyl)pentyl]-1-heptylurea

3-(2,4-difluorophenyl)-1-[5-(13,15-dioxa-3,5-diazatetracyclo[14.4.0.02,6.07,12]icosa-1(20),2(6),3,7,9,11,16,18-octaen-4-ylsulfanyl)pentyl]-1-heptylurea (PubChem CID 10416627) has the molecular formula C35H40F2N4O3S and a molecular weight of 634.79 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-[5-(13,15-dioxa-3,5-diazatetracyclo[14.4.0.02,6.07,12]icosa-1(20),2(6),3,7,9,11,16,18-octaen-4-ylsulfanyl)pentyl]-1-heptylurea.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-[5-(13,15-dioxa-3,5-diazatetracyclo[14.4.0.02,6.07,12]icosa-1(20),2(6),3,7,9,11,16,18-octaen-4-ylsulfanyl)pentyl]-1-heptylurea
PubChem CID10416627
Molecular FormulaC35H40F2N4O3S
Molecular Weight634.79 g/mol
Exact Mass634.28
IUPAC Name3-(2,4-difluorophenyl)-1-[5-(13,15-dioxa-3,5-diazatetracyclo[14.4.0.02,6.07,12]icosa-1(20),2(6),3,7,9,11,16,18-octaen-4-ylsulfanyl)pentyl]-1-heptylurea
SMILESCCCCCCCN(CCCCCSc1nc2c([nH]1)-c1ccccc1OCOc1ccccc1-2)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C35H40F2N4O3S/c1-2-3-4-5-11-20-41(35(42)38-29-19-18-25(36)23-28(29)37)21-12-6-13-22-45-34-39-32-26-14-7-9-16-30(26)43-24-44-31-17-10-8-15-27(31)33(32)40-34/h7-10,14-19,23H,2-6,11-13,20-22,24H2,1H3,(H,38,42)(H,39,40)
InChIKeyCJGCUCYNYNHHAJ-UHFFFAOYSA-N
XLogP9.52
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.79
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2,4-difluorophenyl)-1-[5-(13,15-dioxa-3,5-diazatetracyclo[14.4.0.02,6.07,12]icosa-1(20),2(6),3,7,9,11,16,18-octaen-4-ylsulfanyl)pentyl]-1-heptylurea with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-[5-(13,15-dioxa-3,5-diazatetracyclo[14.4.0.02,6.07,12]icosa-1(20),2(6),3,7,9,11,16,18-octaen-4-ylsulfanyl)pentyl]-1-heptylurea?
The IUPAC name of 3-(2,4-difluorophenyl)-1-[5-(13,15-dioxa-3,5-diazatetracyclo[14.4.0.02,6.07,12]icosa-1(20),2(6),3,7,9,11,16,18-octaen-4-ylsulfanyl)pentyl]-1-heptylurea (CID 10416627) is 3-(2,4-difluorophenyl)-1-[5-(13,15-dioxa-3,5-diazatetracyclo[14.4.0.02,6.07,12]icosa-1(20),2(6),3,7,9,11,16,18-octaen-4-ylsulfanyl)pentyl]-1-heptylurea.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-[5-(13,15-dioxa-3,5-diazatetracyclo[14.4.0.02,6.07,12]icosa-1(20),2(6),3,7,9,11,16,18-octaen-4-ylsulfanyl)pentyl]-1-heptylurea?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-[5-(13,15-dioxa-3,5-diazatetracyclo[14.4.0.02,6.07,12]icosa-1(20),2(6),3,7,9,11,16,18-octaen-4-ylsulfanyl)pentyl]-1-heptylurea is CCCCCCCN(CCCCCSc1nc2c([nH]1)-c1ccccc1OCOc1ccccc1-2)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-[5-(13,15-dioxa-3,5-diazatetracyclo[14.4.0.02,6.07,12]icosa-1(20),2(6),3,7,9,11,16,18-octaen-4-ylsulfanyl)pentyl]-1-heptylurea?
The InChIKey is CJGCUCYNYNHHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F2N4O3S/c1-2-3-4-5-11-20-41(35(42)38-29-19-18-25(36)23-28(29)37)21-12-6-13-22-45-34-39-32-26-14-7-9-16-30(26)43-24-44-31-17-10-8-15-27(31)33(32)40-34/h7-10,14-19,23H,2-6,11-13,20-22,24H2,1H3,(H,38,42)(H,39,40).
What are the key properties of 3-(2,4-difluorophenyl)-1-[5-(13,15-dioxa-3,5-diazatetracyclo[14.4.0.02,6.07,12]icosa-1(20),2(6),3,7,9,11,16,18-octaen-4-ylsulfanyl)pentyl]-1-heptylurea?
3-(2,4-difluorophenyl)-1-[5-(13,15-dioxa-3,5-diazatetracyclo[14.4.0.02,6.07,12]icosa-1(20),2(6),3,7,9,11,16,18-octaen-4-ylsulfanyl)pentyl]-1-heptylurea has a molecular weight of 634.79 g/mol, XLogP of 9.52, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-[5-(13,15-dioxa-3,5-diazatetracyclo[14.4.0.02,6.07,12]icosa-1(20),2(6),3,7,9,11,16,18-octaen-4-ylsulfanyl)pentyl]-1-heptylurea is sourced from PubChem (CID 10416627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).