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

C26H23F3N4O4 — CID 166629065

IUPACN-[5-methyl-4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-2-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1cnc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIInChI=1S/C26H23F3N4O4/c1-15-14-31-22(33-24(35)17-4-7-30-21(11-17)26(27,28)29)12-18(15)16-2-3-19-20(10-16)37-25(13-23(34)32-19)5-8-36-9-6-25/h2-4,7,10-12,14H,5-6,8-9,13H2,1H3,(H,32,34)(H,31,33,35)
InChIKeyFCZAULLMVOUZRJ-UHFFFAOYSA-N
MW512.49 g/mol
LogP4.99
Rot. Bonds3

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

N-[5-methyl-4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-2-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 166629065) has the molecular formula C26H23F3N4O4 and a molecular weight of 512.49 g/mol. Its IUPAC name is N-[5-methyl-4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-2-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-methyl-4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-2-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID166629065
Molecular FormulaC26H23F3N4O4
Molecular Weight512.49 g/mol
Exact Mass512.17
IUPAC NameN-[5-methyl-4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-2-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1cnc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIInChI=1S/C26H23F3N4O4/c1-15-14-31-22(33-24(35)17-4-7-30-21(11-17)26(27,28)29)12-18(15)16-2-3-19-20(10-16)37-25(13-23(34)32-19)5-8-36-9-6-25/h2-4,7,10-12,14H,5-6,8-9,13H2,1H3,(H,32,34)(H,31,33,35)
InChIKeyFCZAULLMVOUZRJ-UHFFFAOYSA-N
XLogP4.99
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-2-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[5-methyl-4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-2-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 166629065) is N-[5-methyl-4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-2-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[5-methyl-4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-2-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[5-methyl-4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-2-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1cnc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2.
What is the InChIKey of N-[5-methyl-4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-2-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is FCZAULLMVOUZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O4/c1-15-14-31-22(33-24(35)17-4-7-30-21(11-17)26(27,28)29)12-18(15)16-2-3-19-20(10-16)37-25(13-23(34)32-19)5-8-36-9-6-25/h2-4,7,10-12,14H,5-6,8-9,13H2,1H3,(H,32,34)(H,31,33,35).
What are the key properties of N-[5-methyl-4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-2-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[5-methyl-4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-2-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 512.49 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-2-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 166629065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).