3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydropyrido[2,3-f][1,4]oxazepin-8-yl)oxy]-N-(5-methylpyrazin-2-yl)benzamide

C25H27N5O6 — CID 15953203

IUPAC3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydropyrido[2,3-f][1,4]oxazepin-8-yl)oxy]-N-(5-methylpyrazin-2-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(Oc2cnc3c(c2)OCCN(C)C3=O)cc(C(=O)Nc2cnc(C)cn2)c1
InChIInChI=1S/C25H27N5O6/c1-15-11-27-22(13-26-15)29-24(31)17-7-18(35-16(2)14-33-4)9-19(8-17)36-20-10-21-23(28-12-20)25(32)30(3)5-6-34-21/h7-13,16H,5-6,14H2,1-4H3,(H,27,29,31)/t16-/m0/s1
InChIKeyDDDJLBVIXKOIAS-INIZCTEOSA-N
MW493.52 g/mol
LogP3.10
Rot. Bonds8

About 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydropyrido[2,3-f][1,4]oxazepin-8-yl)oxy]-N-(5-methylpyrazin-2-yl)benzamide

3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydropyrido[2,3-f][1,4]oxazepin-8-yl)oxy]-N-(5-methylpyrazin-2-yl)benzamide (PubChem CID 15953203) has the molecular formula C25H27N5O6 and a molecular weight of 493.52 g/mol. Its IUPAC name is 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydropyrido[2,3-f][1,4]oxazepin-8-yl)oxy]-N-(5-methylpyrazin-2-yl)benzamide.

Molecular Properties

Compound Name3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydropyrido[2,3-f][1,4]oxazepin-8-yl)oxy]-N-(5-methylpyrazin-2-yl)benzamide
PubChem CID15953203
Molecular FormulaC25H27N5O6
Molecular Weight493.52 g/mol
Exact Mass493.20
IUPAC Name3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydropyrido[2,3-f][1,4]oxazepin-8-yl)oxy]-N-(5-methylpyrazin-2-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(Oc2cnc3c(c2)OCCN(C)C3=O)cc(C(=O)Nc2cnc(C)cn2)c1
InChIInChI=1S/C25H27N5O6/c1-15-11-27-22(13-26-15)29-24(31)17-7-18(35-16(2)14-33-4)9-19(8-17)36-20-10-21-23(28-12-20)25(32)30(3)5-6-34-21/h7-13,16H,5-6,14H2,1-4H3,(H,27,29,31)/t16-/m0/s1
InChIKeyDDDJLBVIXKOIAS-INIZCTEOSA-N
XLogP3.10
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-dihydropyrido[2,3-f][1,4]oxazepin-8-yl)oxy]-N-(5-methylpyrazin-2-yl)benzamide?
The IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydropyrido[2,3-f][1,4]oxazepin-8-yl)oxy]-N-(5-methylpyrazin-2-yl)benzamide (CID 15953203) is 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydropyrido[2,3-f][1,4]oxazepin-8-yl)oxy]-N-(5-methylpyrazin-2-yl)benzamide.
What is the SMILES notation for 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydropyrido[2,3-f][1,4]oxazepin-8-yl)oxy]-N-(5-methylpyrazin-2-yl)benzamide?
The canonical SMILES for 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydropyrido[2,3-f][1,4]oxazepin-8-yl)oxy]-N-(5-methylpyrazin-2-yl)benzamide is COC[C@H](C)Oc1cc(Oc2cnc3c(c2)OCCN(C)C3=O)cc(C(=O)Nc2cnc(C)cn2)c1.
What is the InChIKey of 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydropyrido[2,3-f][1,4]oxazepin-8-yl)oxy]-N-(5-methylpyrazin-2-yl)benzamide?
The InChIKey is DDDJLBVIXKOIAS-INIZCTEOSA-N. The full InChI is InChI=1S/C25H27N5O6/c1-15-11-27-22(13-26-15)29-24(31)17-7-18(35-16(2)14-33-4)9-19(8-17)36-20-10-21-23(28-12-20)25(32)30(3)5-6-34-21/h7-13,16H,5-6,14H2,1-4H3,(H,27,29,31)/t16-/m0/s1.
What are the key properties of 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydropyrido[2,3-f][1,4]oxazepin-8-yl)oxy]-N-(5-methylpyrazin-2-yl)benzamide?
3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydropyrido[2,3-f][1,4]oxazepin-8-yl)oxy]-N-(5-methylpyrazin-2-yl)benzamide has a molecular weight of 493.52 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-dihydropyrido[2,3-f][1,4]oxazepin-8-yl)oxy]-N-(5-methylpyrazin-2-yl)benzamide is sourced from PubChem (CID 15953203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).