3-(1,3-difluoropropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)benzamide

C23H23F2N5O5 — CID 15953109

IUPAC3-(1,3-difluoropropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)benzamide
SMILESCN1CCOc2nc(Oc3cc(OC(CF)CF)cc(C(=O)Nc4ccn(C)n4)c3)ccc2C1=O
InChIInChI=1S/C23H23F2N5O5/c1-29-7-8-33-22-18(23(29)32)3-4-20(27-22)35-16-10-14(9-15(11-16)34-17(12-24)13-25)21(31)26-19-5-6-30(2)28-19/h3-6,9-11,17H,7-8,12-13H2,1-2H3,(H,26,28,31)
InChIKeySDCAXAPUNYEDSS-UHFFFAOYSA-N
MW487.46 g/mol
LogP3.01
Rot. Bonds8

About 3-(1,3-difluoropropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)benzamide

3-(1,3-difluoropropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 15953109) has the molecular formula C23H23F2N5O5 and a molecular weight of 487.46 g/mol. Its IUPAC name is 3-(1,3-difluoropropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-(1,3-difluoropropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID15953109
Molecular FormulaC23H23F2N5O5
Molecular Weight487.46 g/mol
Exact Mass487.17
IUPAC Name3-(1,3-difluoropropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)benzamide
SMILESCN1CCOc2nc(Oc3cc(OC(CF)CF)cc(C(=O)Nc4ccn(C)n4)c3)ccc2C1=O
InChIInChI=1S/C23H23F2N5O5/c1-29-7-8-33-22-18(23(29)32)3-4-20(27-22)35-16-10-14(9-15(11-16)34-17(12-24)13-25)21(31)26-19-5-6-30(2)28-19/h3-6,9-11,17H,7-8,12-13H2,1-2H3,(H,26,28,31)
InChIKeySDCAXAPUNYEDSS-UHFFFAOYSA-N
XLogP3.01
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-difluoropropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-(1,3-difluoropropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)benzamide (CID 15953109) is 3-(1,3-difluoropropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-(1,3-difluoropropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-(1,3-difluoropropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)benzamide is CN1CCOc2nc(Oc3cc(OC(CF)CF)cc(C(=O)Nc4ccn(C)n4)c3)ccc2C1=O.
What is the InChIKey of 3-(1,3-difluoropropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is SDCAXAPUNYEDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O5/c1-29-7-8-33-22-18(23(29)32)3-4-20(27-22)35-16-10-14(9-15(11-16)34-17(12-24)13-25)21(31)26-19-5-6-30(2)28-19/h3-6,9-11,17H,7-8,12-13H2,1-2H3,(H,26,28,31).
What are the key properties of 3-(1,3-difluoropropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)benzamide?
3-(1,3-difluoropropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 487.46 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-difluoropropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 15953109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).