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

C27H24F3N3O4 — CID 166626590

IUPACN-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIInChI=1S/C27H24F3N3O4/c1-16-2-4-19(32-25(35)22-13-18(6-9-31-22)27(28,29)30)14-20(16)17-3-5-21-23(12-17)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,32,35)(H,33,34)
InChIKeyOPXHTXBMOXHGGH-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]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 166626590) 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]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID166626590
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]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIInChI=1S/C27H24F3N3O4/c1-16-2-4-19(32-25(35)22-13-18(6-9-31-22)27(28,29)30)14-20(16)17-3-5-21-23(12-17)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,32,35)(H,33,34)
InChIKeyOPXHTXBMOXHGGH-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 N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 166626590) is N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-4-(trifluoromethyl)pyridine-2-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]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)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]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is OPXHTXBMOXHGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4/c1-16-2-4-19(32-25(35)22-13-18(6-9-31-22)27(28,29)30)14-20(16)17-3-5-21-23(12-17)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,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]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-4-(trifluoromethyl)pyridine-2-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]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 166626590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).