3-(2,4-difluorophenyl)-1-[8-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-heptylurea

C30H33F3N2O2 — CID 10052050

IUPAC3-(2,4-difluorophenyl)-1-[8-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-heptylurea
SMILESCCCCCCCN(C(=O)Nc1ccc(F)cc1F)C1CCCOc2cc(-c3ccc(F)cc3)ccc21
InChIInChI=1S/C30H33F3N2O2/c1-2-3-4-5-6-17-35(30(36)34-27-16-14-24(32)20-26(27)33)28-8-7-18-37-29-19-22(11-15-25(28)29)21-9-12-23(31)13-10-21/h9-16,19-20,28H,2-8,17-18H2,1H3,(H,34,36)
InChIKeyKIBMINMNAOXARU-UHFFFAOYSA-N
MW510.60 g/mol
LogP8.49
Rot. Bonds9

About 3-(2,4-difluorophenyl)-1-[8-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-heptylurea

3-(2,4-difluorophenyl)-1-[8-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-heptylurea (PubChem CID 10052050) has the molecular formula C30H33F3N2O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-[8-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-heptylurea.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-[8-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-heptylurea
PubChem CID10052050
Molecular FormulaC30H33F3N2O2
Molecular Weight510.60 g/mol
Exact Mass510.25
IUPAC Name3-(2,4-difluorophenyl)-1-[8-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-heptylurea
SMILESCCCCCCCN(C(=O)Nc1ccc(F)cc1F)C1CCCOc2cc(-c3ccc(F)cc3)ccc21
InChIInChI=1S/C30H33F3N2O2/c1-2-3-4-5-6-17-35(30(36)34-27-16-14-24(32)20-26(27)33)28-8-7-18-37-29-19-22(11-15-25(28)29)21-9-12-23(31)13-10-21/h9-16,19-20,28H,2-8,17-18H2,1H3,(H,34,36)
InChIKeyKIBMINMNAOXARU-UHFFFAOYSA-N
XLogP8.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2,4-difluorophenyl)-1-[8-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-heptylurea 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 3-(2,4-difluorophenyl)-1-[8-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-heptylurea?
The IUPAC name of 3-(2,4-difluorophenyl)-1-[8-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-heptylurea (CID 10052050) is 3-(2,4-difluorophenyl)-1-[8-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-heptylurea.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-[8-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-heptylurea?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-[8-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-heptylurea is CCCCCCCN(C(=O)Nc1ccc(F)cc1F)C1CCCOc2cc(-c3ccc(F)cc3)ccc21.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-[8-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-heptylurea?
The InChIKey is KIBMINMNAOXARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N2O2/c1-2-3-4-5-6-17-35(30(36)34-27-16-14-24(32)20-26(27)33)28-8-7-18-37-29-19-22(11-15-25(28)29)21-9-12-23(31)13-10-21/h9-16,19-20,28H,2-8,17-18H2,1H3,(H,34,36).
What are the key properties of 3-(2,4-difluorophenyl)-1-[8-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-heptylurea?
3-(2,4-difluorophenyl)-1-[8-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-heptylurea has a molecular weight of 510.60 g/mol, XLogP of 8.49, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-[8-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-heptylurea is sourced from PubChem (CID 10052050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).