[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone

C26H27N3O2 — CID 91912145

IUPAC[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CCOc3ccc(CN4CCc5ccccc5C4)cc3C2)cn1
InChIInChI=1S/C26H27N3O2/c1-19-6-8-22(15-27-19)26(30)29-12-13-31-25-9-7-20(14-24(25)18-29)16-28-11-10-21-4-2-3-5-23(21)17-28/h2-9,14-15H,10-13,16-18H2,1H3
InChIKeyCVRDTGZFJXNTAZ-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.98
Rot. Bonds3

About [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone

[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone (PubChem CID 91912145) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone
PubChem CID91912145
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CCOc3ccc(CN4CCc5ccccc5C4)cc3C2)cn1
InChIInChI=1S/C26H27N3O2/c1-19-6-8-22(15-27-19)26(30)29-12-13-31-25-9-7-20(14-24(25)18-29)16-28-11-10-21-4-2-3-5-23(21)17-28/h2-9,14-15H,10-13,16-18H2,1H3
InChIKeyCVRDTGZFJXNTAZ-UHFFFAOYSA-N
XLogP3.98
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone?
The IUPAC name of [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone (CID 91912145) is [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone?
The canonical SMILES for [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone is Cc1ccc(C(=O)N2CCOc3ccc(CN4CCc5ccccc5C4)cc3C2)cn1.
What is the InChIKey of [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone?
The InChIKey is CVRDTGZFJXNTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-19-6-8-22(15-27-19)26(30)29-12-13-31-25-9-7-20(14-24(25)18-29)16-28-11-10-21-4-2-3-5-23(21)17-28/h2-9,14-15H,10-13,16-18H2,1H3.
What are the key properties of [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone?
[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone has a molecular weight of 413.52 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 91912145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).