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

C21H21N5O3 — CID 130299318

IUPAC1-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazole-4-carboxamide
SMILESC[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(=O)c1cn(Cc2ccccc2)cn1
InChIInChI=1S/C21H21N5O3/c1-14-18(21(28)25(2)19-17(29-14)9-6-10-22-19)24-20(27)16-12-26(13-23-16)11-15-7-4-3-5-8-15/h3-10,12-14,18H,11H2,1-2H3,(H,24,27)/t14-,18+/m1/s1
InChIKeyDTUYBENHMYRXMG-KDOFPFPSSA-N
MW391.43 g/mol
LogP1.87
Rot. Bonds4

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

1-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazole-4-carboxamide (PubChem CID 130299318) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 1-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazole-4-carboxamide
PubChem CID130299318
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name1-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazole-4-carboxamide
SMILESC[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(=O)c1cn(Cc2ccccc2)cn1
InChIInChI=1S/C21H21N5O3/c1-14-18(21(28)25(2)19-17(29-14)9-6-10-22-19)24-20(27)16-12-26(13-23-16)11-15-7-4-3-5-8-15/h3-10,12-14,18H,11H2,1-2H3,(H,24,27)/t14-,18+/m1/s1
InChIKeyDTUYBENHMYRXMG-KDOFPFPSSA-N
XLogP1.87
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazole-4-carboxamide (CID 130299318) is 1-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazole-4-carboxamide is C[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(=O)c1cn(Cc2ccccc2)cn1.
What is the InChIKey of 1-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazole-4-carboxamide?
The InChIKey is DTUYBENHMYRXMG-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-14-18(21(28)25(2)19-17(29-14)9-6-10-22-19)24-20(27)16-12-26(13-23-16)11-15-7-4-3-5-8-15/h3-10,12-14,18H,11H2,1-2H3,(H,24,27)/t14-,18+/m1/s1.
What are the key properties of 1-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazole-4-carboxamide?
1-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazole-4-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazole-4-carboxamide is sourced from PubChem (CID 130299318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).