3-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-1-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]urea

C28H26F4N4O4 — CID 166635099

IUPAC3-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-1-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCc1cc(F)c(NC(=O)N(C)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIInChI=1S/C28H26F4N4O4/c1-16-11-20(29)22(35-26(38)36(2)18-5-8-33-24(13-18)28(30,31)32)14-19(16)17-3-4-21-23(12-17)40-27(15-25(37)34-21)6-9-39-10-7-27/h3-5,8,11-14H,6-7,9-10,15H2,1-2H3,(H,34,37)(H,35,38)
InChIKeySLBWUHAVYRBYOG-UHFFFAOYSA-N
MW558.53 g/mol
LogP6.15
Rot. Bonds3

About 3-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-1-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]urea

3-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-1-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]urea (PubChem CID 166635099) has the molecular formula C28H26F4N4O4 and a molecular weight of 558.53 g/mol. Its IUPAC name is 3-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-1-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]urea.

Molecular Properties

Compound Name3-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-1-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]urea
PubChem CID166635099
Molecular FormulaC28H26F4N4O4
Molecular Weight558.53 g/mol
Exact Mass558.19
IUPAC Name3-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-1-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCc1cc(F)c(NC(=O)N(C)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIInChI=1S/C28H26F4N4O4/c1-16-11-20(29)22(35-26(38)36(2)18-5-8-33-24(13-18)28(30,31)32)14-19(16)17-3-4-21-23(12-17)40-27(15-25(37)34-21)6-9-39-10-7-27/h3-5,8,11-14H,6-7,9-10,15H2,1-2H3,(H,34,37)(H,35,38)
InChIKeySLBWUHAVYRBYOG-UHFFFAOYSA-N
XLogP6.15
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.53
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-1-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-1-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]urea?
The IUPAC name of 3-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-1-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]urea (CID 166635099) is 3-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-1-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]urea.
What is the SMILES notation for 3-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-1-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]urea?
The canonical SMILES for 3-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-1-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]urea is Cc1cc(F)c(NC(=O)N(C)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2.
What is the InChIKey of 3-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-1-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]urea?
The InChIKey is SLBWUHAVYRBYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N4O4/c1-16-11-20(29)22(35-26(38)36(2)18-5-8-33-24(13-18)28(30,31)32)14-19(16)17-3-4-21-23(12-17)40-27(15-25(37)34-21)6-9-39-10-7-27/h3-5,8,11-14H,6-7,9-10,15H2,1-2H3,(H,34,37)(H,35,38).
What are the key properties of 3-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-1-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]urea?
3-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-1-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]urea has a molecular weight of 558.53 g/mol, XLogP of 6.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-1-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]urea is sourced from PubChem (CID 166635099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).