1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one

C30H28N6O2 — CID 59472698

IUPAC1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1cc(-c2cn(C3CCc4ccccc4N(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C30H28N6O2/c1-21-17-34(20-31-21)27-14-13-24(16-29(27)38-2)25-19-36(33-32-25)28-15-12-23-10-6-7-11-26(23)35(30(28)37)18-22-8-4-3-5-9-22/h3-11,13-14,16-17,19-20,28H,12,15,18H2,1-2H3
InChIKeyMPGWLSFOOKKDCL-UHFFFAOYSA-N
MW504.59 g/mol
LogP5.17
Rot. Bonds6

About 1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one

1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 59472698) has the molecular formula C30H28N6O2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID59472698
Molecular FormulaC30H28N6O2
Molecular Weight504.59 g/mol
Exact Mass504.23
IUPAC Name1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1cc(-c2cn(C3CCc4ccccc4N(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C30H28N6O2/c1-21-17-34(20-31-21)27-14-13-24(16-29(27)38-2)25-19-36(33-32-25)28-15-12-23-10-6-7-11-26(23)35(30(28)37)18-22-8-4-3-5-9-22/h3-11,13-14,16-17,19-20,28H,12,15,18H2,1-2H3
InChIKeyMPGWLSFOOKKDCL-UHFFFAOYSA-N
XLogP5.17
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one (CID 59472698) is 1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one is COc1cc(-c2cn(C3CCc4ccccc4N(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1.
What is the InChIKey of 1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is MPGWLSFOOKKDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O2/c1-21-17-34(20-31-21)27-14-13-24(16-29(27)38-2)25-19-36(33-32-25)28-15-12-23-10-6-7-11-26(23)35(30(28)37)18-22-8-4-3-5-9-22/h3-11,13-14,16-17,19-20,28H,12,15,18H2,1-2H3.
What are the key properties of 1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one?
1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 504.59 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 59472698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).