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

C27H25F2N3O5 — CID 166630300

IUPAC2-(difluoromethoxy)-N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(OC(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIInChI=1S/C27H25F2N3O5/c1-16-2-4-19(31-25(34)18-6-9-30-24(13-18)36-26(28)29)14-20(16)17-3-5-21-22(12-17)37-27(15-23(33)32-21)7-10-35-11-8-27/h2-6,9,12-14,26H,7-8,10-11,15H2,1H3,(H,31,34)(H,32,33)
InChIKeyDLOPCYJUBDAZPE-UHFFFAOYSA-N
MW509.51 g/mol
LogP5.18
Rot. Bonds5

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

2-(difluoromethoxy)-N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]pyridine-4-carboxamide (PubChem CID 166630300) has the molecular formula C27H25F2N3O5 and a molecular weight of 509.51 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(difluoromethoxy)-N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]pyridine-4-carboxamide
PubChem CID166630300
Molecular FormulaC27H25F2N3O5
Molecular Weight509.51 g/mol
Exact Mass509.18
IUPAC Name2-(difluoromethoxy)-N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(OC(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIInChI=1S/C27H25F2N3O5/c1-16-2-4-19(31-25(34)18-6-9-30-24(13-18)36-26(28)29)14-20(16)17-3-5-21-22(12-17)37-27(15-23(33)32-21)7-10-35-11-8-27/h2-6,9,12-14,26H,7-8,10-11,15H2,1H3,(H,31,34)(H,32,33)
InChIKeyDLOPCYJUBDAZPE-UHFFFAOYSA-N
XLogP5.18
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(difluoromethoxy)-N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]pyridine-4-carboxamide (CID 166630300) is 2-(difluoromethoxy)-N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(difluoromethoxy)-N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(difluoromethoxy)-N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(OC(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2.
What is the InChIKey of 2-(difluoromethoxy)-N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]pyridine-4-carboxamide?
The InChIKey is DLOPCYJUBDAZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O5/c1-16-2-4-19(31-25(34)18-6-9-30-24(13-18)36-26(28)29)14-20(16)17-3-5-21-22(12-17)37-27(15-23(33)32-21)7-10-35-11-8-27/h2-6,9,12-14,26H,7-8,10-11,15H2,1H3,(H,31,34)(H,32,33).
What are the key properties of 2-(difluoromethoxy)-N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]pyridine-4-carboxamide?
2-(difluoromethoxy)-N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]pyridine-4-carboxamide has a molecular weight of 509.51 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 166630300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).