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

C27H24F3N3O4 — CID 166626656

IUPACN-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2cncc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIInChI=1S/C27H24F3N3O4/c1-16-2-4-20(32-25(35)18-10-19(15-31-14-18)27(28,29)30)12-21(16)17-3-5-22-23(11-17)37-26(13-24(34)33-22)6-8-36-9-7-26/h2-5,10-12,14-15H,6-9,13H2,1H3,(H,32,35)(H,33,34)
InChIKeyTUBKYOKLJIXJLU-UHFFFAOYSA-N
MW511.50 g/mol
LogP5.60
Rot. Bonds3

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

N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 166626656) has the molecular formula C27H24F3N3O4 and a molecular weight of 511.50 g/mol. Its IUPAC name is N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID166626656
Molecular FormulaC27H24F3N3O4
Molecular Weight511.50 g/mol
Exact Mass511.17
IUPAC NameN-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2cncc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIInChI=1S/C27H24F3N3O4/c1-16-2-4-20(32-25(35)18-10-19(15-31-14-18)27(28,29)30)12-21(16)17-3-5-22-23(11-17)37-26(13-24(34)33-22)6-8-36-9-7-26/h2-5,10-12,14-15H,6-9,13H2,1H3,(H,32,35)(H,33,34)
InChIKeyTUBKYOKLJIXJLU-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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Related Compounds

3-Amino-6-ethyl-8,9-dimethyl-pyrido[2,3-b][1,5]benzoxazepin-5(6H)-one
CID 453976
3-Amino-8,9-dimethyl-6-isopropyl-pyrido(2,3-b)(1,5)benzoxazepin-5(6H)-one
CID 453977
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 44586088
N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 44586187
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 44586188
5-(difluoromethyl)-N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]pyridazine-3-carboxamide
CID 166629097
N-[3-[5-(2-hydroxyethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-8-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 166636260
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl)acetamide
CID 16021192
N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 66813557
N-[(3S)-5-pyridin-3-yl-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 66813859
N-[(3S)-5-(5-fluoro-6-methoxypyridin-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 66814019
N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
CID 162349526

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 166626656) is N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide is Cc1ccc(NC(=O)c2cncc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2.
What is the InChIKey of N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is TUBKYOKLJIXJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4/c1-16-2-4-20(32-25(35)18-10-19(15-31-14-18)27(28,29)30)12-21(16)17-3-5-22-23(11-17)37-26(13-24(34)33-22)6-8-36-9-7-26/h2-5,10-12,14-15H,6-9,13H2,1H3,(H,32,35)(H,33,34).
What are the key properties of N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide 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 N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 166626656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).