7-[[3-(quinazolin-2-ylmethoxy)phenyl]methoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C26H23N3O3 — CID 19369492

IUPAC7-[[3-(quinazolin-2-ylmethoxy)phenyl]methoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2cc(OCc3cccc(OCc4ncc5ccccc5n4)c3)ccc2N1
InChIInChI=1S/C26H23N3O3/c30-26-10-4-7-19-14-22(11-12-24(19)29-26)31-16-18-5-3-8-21(13-18)32-17-25-27-15-20-6-1-2-9-23(20)28-25/h1-3,5-6,8-9,11-15H,4,7,10,16-17H2,(H,29,30)
InChIKeyLCWWHMQJNZRUEM-UHFFFAOYSA-N
MW425.49 g/mol
LogP5.06
Rot. Bonds6

About 7-[[3-(quinazolin-2-ylmethoxy)phenyl]methoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-[[3-(quinazolin-2-ylmethoxy)phenyl]methoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 19369492) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 7-[[3-(quinazolin-2-ylmethoxy)phenyl]methoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[[3-(quinazolin-2-ylmethoxy)phenyl]methoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID19369492
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name7-[[3-(quinazolin-2-ylmethoxy)phenyl]methoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2cc(OCc3cccc(OCc4ncc5ccccc5n4)c3)ccc2N1
InChIInChI=1S/C26H23N3O3/c30-26-10-4-7-19-14-22(11-12-24(19)29-26)31-16-18-5-3-8-21(13-18)32-17-25-27-15-20-6-1-2-9-23(20)28-25/h1-3,5-6,8-9,11-15H,4,7,10,16-17H2,(H,29,30)
InChIKeyLCWWHMQJNZRUEM-UHFFFAOYSA-N
XLogP5.06
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-(quinazolin-2-ylmethoxy)phenyl]methoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-[[3-(quinazolin-2-ylmethoxy)phenyl]methoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 19369492) is 7-[[3-(quinazolin-2-ylmethoxy)phenyl]methoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-[[3-(quinazolin-2-ylmethoxy)phenyl]methoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-[[3-(quinazolin-2-ylmethoxy)phenyl]methoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1CCCc2cc(OCc3cccc(OCc4ncc5ccccc5n4)c3)ccc2N1.
What is the InChIKey of 7-[[3-(quinazolin-2-ylmethoxy)phenyl]methoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is LCWWHMQJNZRUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c30-26-10-4-7-19-14-22(11-12-24(19)29-26)31-16-18-5-3-8-21(13-18)32-17-25-27-15-20-6-1-2-9-23(20)28-25/h1-3,5-6,8-9,11-15H,4,7,10,16-17H2,(H,29,30).
What are the key properties of 7-[[3-(quinazolin-2-ylmethoxy)phenyl]methoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-[[3-(quinazolin-2-ylmethoxy)phenyl]methoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 425.49 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(quinazolin-2-ylmethoxy)phenyl]methoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 19369492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).