3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide

C25H26N4O6 — CID 15949592

IUPAC3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide
SMILESCN1CCOc2cc(Oc3cc(O[C@H]4CCOC4)cc(C(=O)Nc4ccn(C)n4)c3)ccc2C1=O
InChIInChI=1S/C25H26N4O6/c1-28-8-10-33-22-14-17(3-4-21(22)25(28)31)34-19-11-16(24(30)26-23-5-7-29(2)27-23)12-20(13-19)35-18-6-9-32-15-18/h3-5,7,11-14,18H,6,8-10,15H2,1-2H3,(H,26,27,30)/t18-/m0/s1
InChIKeyYGKBLRJIZFIJCM-SFHVURJKSA-N
MW478.51 g/mol
LogP3.10
Rot. Bonds6

About 3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide

3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide (PubChem CID 15949592) has the molecular formula C25H26N4O6 and a molecular weight of 478.51 g/mol. Its IUPAC name is 3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide.

Molecular Properties

Compound Name3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide
PubChem CID15949592
Molecular FormulaC25H26N4O6
Molecular Weight478.51 g/mol
Exact Mass478.19
IUPAC Name3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide
SMILESCN1CCOc2cc(Oc3cc(O[C@H]4CCOC4)cc(C(=O)Nc4ccn(C)n4)c3)ccc2C1=O
InChIInChI=1S/C25H26N4O6/c1-28-8-10-33-22-14-17(3-4-21(22)25(28)31)34-19-11-16(24(30)26-23-5-7-29(2)27-23)12-20(13-19)35-18-6-9-32-15-18/h3-5,7,11-14,18H,6,8-10,15H2,1-2H3,(H,26,27,30)/t18-/m0/s1
InChIKeyYGKBLRJIZFIJCM-SFHVURJKSA-N
XLogP3.10
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide?
The IUPAC name of 3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide (CID 15949592) is 3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide.
What is the SMILES notation for 3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide?
The canonical SMILES for 3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide is CN1CCOc2cc(Oc3cc(O[C@H]4CCOC4)cc(C(=O)Nc4ccn(C)n4)c3)ccc2C1=O.
What is the InChIKey of 3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide?
The InChIKey is YGKBLRJIZFIJCM-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26N4O6/c1-28-8-10-33-22-14-17(3-4-21(22)25(28)31)34-19-11-16(24(30)26-23-5-7-29(2)27-23)12-20(13-19)35-18-6-9-32-15-18/h3-5,7,11-14,18H,6,8-10,15H2,1-2H3,(H,26,27,30)/t18-/m0/s1.
What are the key properties of 3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide?
3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide has a molecular weight of 478.51 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide is sourced from PubChem (CID 15949592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).