3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1H-pyrazol-5-yl)benzamide

C24H26N4O6 — CID 15949953

IUPAC3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1H-pyrazol-5-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(Oc2ccc3c(c2)OCCN(C)C3=O)cc(C(=O)Nc2ccn[nH]2)c1
InChIInChI=1S/C24H26N4O6/c1-15(14-31-3)33-18-10-16(23(29)26-22-6-7-25-27-22)11-19(12-18)34-17-4-5-20-21(13-17)32-9-8-28(2)24(20)30/h4-7,10-13,15H,8-9,14H2,1-3H3,(H2,25,26,27,29)/t15-/m0/s1
InChIKeyAFHXMKIRGJQNFJ-HNNXBMFYSA-N
MW466.49 g/mol
LogP3.33
Rot. Bonds8

About 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1H-pyrazol-5-yl)benzamide

3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1H-pyrazol-5-yl)benzamide (PubChem CID 15949953) has the molecular formula C24H26N4O6 and a molecular weight of 466.49 g/mol. Its IUPAC name is 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1H-pyrazol-5-yl)benzamide.

Molecular Properties

Compound Name3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1H-pyrazol-5-yl)benzamide
PubChem CID15949953
Molecular FormulaC24H26N4O6
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Name3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1H-pyrazol-5-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(Oc2ccc3c(c2)OCCN(C)C3=O)cc(C(=O)Nc2ccn[nH]2)c1
InChIInChI=1S/C24H26N4O6/c1-15(14-31-3)33-18-10-16(23(29)26-22-6-7-25-27-22)11-19(12-18)34-17-4-5-20-21(13-17)32-9-8-28(2)24(20)30/h4-7,10-13,15H,8-9,14H2,1-3H3,(H2,25,26,27,29)/t15-/m0/s1
InChIKeyAFHXMKIRGJQNFJ-HNNXBMFYSA-N
XLogP3.33
TPSA115.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1H-pyrazol-5-yl)benzamide?
The IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1H-pyrazol-5-yl)benzamide (CID 15949953) is 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1H-pyrazol-5-yl)benzamide.
What is the SMILES notation for 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1H-pyrazol-5-yl)benzamide?
The canonical SMILES for 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1H-pyrazol-5-yl)benzamide is COC[C@H](C)Oc1cc(Oc2ccc3c(c2)OCCN(C)C3=O)cc(C(=O)Nc2ccn[nH]2)c1.
What is the InChIKey of 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1H-pyrazol-5-yl)benzamide?
The InChIKey is AFHXMKIRGJQNFJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H26N4O6/c1-15(14-31-3)33-18-10-16(23(29)26-22-6-7-25-27-22)11-19(12-18)34-17-4-5-20-21(13-17)32-9-8-28(2)24(20)30/h4-7,10-13,15H,8-9,14H2,1-3H3,(H2,25,26,27,29)/t15-/m0/s1.
What are the key properties of 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1H-pyrazol-5-yl)benzamide?
3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1H-pyrazol-5-yl)benzamide has a molecular weight of 466.49 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1H-pyrazol-5-yl)benzamide is sourced from PubChem (CID 15949953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).