3-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2-oxazole-5-carboxamide

C21H20N4O4 — CID 130313934

IUPAC3-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2-oxazole-5-carboxamide
SMILESC[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(=O)c1cc(Cc2ccccc2)no1
InChIInChI=1S/C21H20N4O4/c1-13-18(21(27)25(2)19-16(28-13)9-6-10-22-19)23-20(26)17-12-15(24-29-17)11-14-7-4-3-5-8-14/h3-10,12-13,18H,11H2,1-2H3,(H,23,26)/t13-,18+/m1/s1
InChIKeyWGJHIYAAAWRGPA-ACJLOTCBSA-N
MW392.42 g/mol
LogP2.20
Rot. Bonds4

About 3-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2-oxazole-5-carboxamide

3-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2-oxazole-5-carboxamide (PubChem CID 130313934) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 3-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2-oxazole-5-carboxamide
PubChem CID130313934
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name3-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2-oxazole-5-carboxamide
SMILESC[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(=O)c1cc(Cc2ccccc2)no1
InChIInChI=1S/C21H20N4O4/c1-13-18(21(27)25(2)19-16(28-13)9-6-10-22-19)23-20(26)17-12-15(24-29-17)11-14-7-4-3-5-8-14/h3-10,12-13,18H,11H2,1-2H3,(H,23,26)/t13-,18+/m1/s1
InChIKeyWGJHIYAAAWRGPA-ACJLOTCBSA-N
XLogP2.20
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2-oxazole-5-carboxamide (CID 130313934) is 3-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2-oxazole-5-carboxamide is C[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(=O)c1cc(Cc2ccccc2)no1.
What is the InChIKey of 3-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is WGJHIYAAAWRGPA-ACJLOTCBSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-13-18(21(27)25(2)19-16(28-13)9-6-10-22-19)23-20(26)17-12-15(24-29-17)11-14-7-4-3-5-8-14/h3-10,12-13,18H,11H2,1-2H3,(H,23,26)/t13-,18+/m1/s1.
What are the key properties of 3-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2-oxazole-5-carboxamide?
3-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 392.42 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 130313934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).