5-benzyl-N-[(4S)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide

C21H18N6O2 — CID 130299009

IUPAC5-benzyl-N-[(4S)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@@H]1COc2ccccc2-n2ccnc21)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C21H18N6O2/c28-21(19-24-18(25-26-19)12-14-6-2-1-3-7-14)23-15-13-29-17-9-5-4-8-16(17)27-11-10-22-20(15)27/h1-11,15H,12-13H2,(H,23,28)(H,24,25,26)/t15-/m1/s1
InChIKeyHRYAAFPPHDIDNN-OAHLLOKOSA-N
MW386.42 g/mol
LogP2.44
Rot. Bonds4

About 5-benzyl-N-[(4S)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(4S)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 130299009) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 5-benzyl-N-[(4S)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(4S)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID130299009
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Name5-benzyl-N-[(4S)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@@H]1COc2ccccc2-n2ccnc21)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C21H18N6O2/c28-21(19-24-18(25-26-19)12-14-6-2-1-3-7-14)23-15-13-29-17-9-5-4-8-16(17)27-11-10-22-20(15)27/h1-11,15H,12-13H2,(H,23,28)(H,24,25,26)/t15-/m1/s1
InChIKeyHRYAAFPPHDIDNN-OAHLLOKOSA-N
XLogP2.44
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(4S)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(4S)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide (CID 130299009) is 5-benzyl-N-[(4S)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(4S)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(4S)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide is O=C(N[C@@H]1COc2ccccc2-n2ccnc21)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-N-[(4S)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is HRYAAFPPHDIDNN-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H18N6O2/c28-21(19-24-18(25-26-19)12-14-6-2-1-3-7-14)23-15-13-29-17-9-5-4-8-16(17)27-11-10-22-20(15)27/h1-11,15H,12-13H2,(H,23,28)(H,24,25,26)/t15-/m1/s1.
What are the key properties of 5-benzyl-N-[(4S)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(4S)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 386.42 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(4S)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 130299009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).