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

C26H24F2N4O4 — CID 166629097

IUPAC5-(difluoromethyl)-N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]pyridazine-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)F)cnn2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIInChI=1S/C26H24F2N4O4/c1-15-2-4-18(30-25(34)21-10-17(24(27)28)14-29-32-21)12-19(15)16-3-5-20-22(11-16)36-26(13-23(33)31-20)6-8-35-9-7-26/h2-5,10-12,14,24H,6-9,13H2,1H3,(H,30,34)(H,31,33)
InChIKeyMAMYAGWKTQLOCX-UHFFFAOYSA-N
MW494.50 g/mol
LogP4.91
Rot. Bonds4

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

5-(difluoromethyl)-N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]pyridazine-3-carboxamide (PubChem CID 166629097) has the molecular formula C26H24F2N4O4 and a molecular weight of 494.50 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name5-(difluoromethyl)-N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]pyridazine-3-carboxamide
PubChem CID166629097
Molecular FormulaC26H24F2N4O4
Molecular Weight494.50 g/mol
Exact Mass494.18
IUPAC Name5-(difluoromethyl)-N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]pyridazine-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)F)cnn2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIInChI=1S/C26H24F2N4O4/c1-15-2-4-18(30-25(34)21-10-17(24(27)28)14-29-32-21)12-19(15)16-3-5-20-22(11-16)36-26(13-23(33)31-20)6-8-35-9-7-26/h2-5,10-12,14,24H,6-9,13H2,1H3,(H,30,34)(H,31,33)
InChIKeyMAMYAGWKTQLOCX-UHFFFAOYSA-N
XLogP4.91
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]pyridazine-3-carboxamide?
The IUPAC name of 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) is 5-(difluoromethyl)-N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for 5-(difluoromethyl)-N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]pyridazine-3-carboxamide?
The canonical SMILES for 5-(difluoromethyl)-N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]pyridazine-3-carboxamide is Cc1ccc(NC(=O)c2cc(C(F)F)cnn2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2.
What is the InChIKey of 5-(difluoromethyl)-N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]pyridazine-3-carboxamide?
The InChIKey is MAMYAGWKTQLOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O4/c1-15-2-4-18(30-25(34)21-10-17(24(27)28)14-29-32-21)12-19(15)16-3-5-20-22(11-16)36-26(13-23(33)31-20)6-8-35-9-7-26/h2-5,10-12,14,24H,6-9,13H2,1H3,(H,30,34)(H,31,33).
What are the key properties of 5-(difluoromethyl)-N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]pyridazine-3-carboxamide?
5-(difluoromethyl)-N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]pyridazine-3-carboxamide has a molecular weight of 494.50 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 166629097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).