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

C27H24F3N3O4 — CID 166627313

IUPAC4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIInChI=1S/C27H24F3N3O4/c1-16-2-3-18(25(35)32-19-6-9-31-23(14-19)27(28,29)30)12-20(16)17-4-5-21-22(13-17)37-26(15-24(34)33-21)7-10-36-11-8-26/h2-6,9,12-14H,7-8,10-11,15H2,1H3,(H,33,34)(H,31,32,35)
InChIKeyXZTMGGAUXLQDLL-UHFFFAOYSA-N
MW511.50 g/mol
LogP5.60
Rot. Bonds3

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

4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide (PubChem CID 166627313) has the molecular formula C27H24F3N3O4 and a molecular weight of 511.50 g/mol. Its IUPAC name is 4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide
PubChem CID166627313
Molecular FormulaC27H24F3N3O4
Molecular Weight511.50 g/mol
Exact Mass511.17
IUPAC Name4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIInChI=1S/C27H24F3N3O4/c1-16-2-3-18(25(35)32-19-6-9-31-23(14-19)27(28,29)30)12-20(16)17-4-5-21-22(13-17)37-26(15-24(34)33-21)7-10-36-11-8-26/h2-6,9,12-14H,7-8,10-11,15H2,1H3,(H,33,34)(H,31,32,35)
InChIKeyXZTMGGAUXLQDLL-UHFFFAOYSA-N
XLogP5.60
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide?
The IUPAC name of 4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide (CID 166627313) is 4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide.
What is the SMILES notation for 4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide?
The canonical SMILES for 4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide is Cc1ccc(C(=O)Nc2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2.
What is the InChIKey of 4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide?
The InChIKey is XZTMGGAUXLQDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4/c1-16-2-3-18(25(35)32-19-6-9-31-23(14-19)27(28,29)30)12-20(16)17-4-5-21-22(13-17)37-26(15-24(34)33-21)7-10-36-11-8-26/h2-6,9,12-14H,7-8,10-11,15H2,1H3,(H,33,34)(H,31,32,35).
What are the key properties of 4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide?
4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide has a molecular weight of 511.50 g/mol, XLogP of 5.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide is sourced from PubChem (CID 166627313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).