5-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-2-carbonitrile

C15H14N4O2 — CID 138048050

IUPAC5-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-2-carbonitrile
SMILESCOc1ccc2c(c1)CN(c1cnc(C#N)nc1)CCO2
InChIInChI=1S/C15H14N4O2/c1-20-13-2-3-14-11(6-13)10-19(4-5-21-14)12-8-17-15(7-16)18-9-12/h2-3,6,8-9H,4-5,10H2,1H3
InChIKeyMAXFSOPJJQGCBV-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.76
Rot. Bonds2

About 5-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-2-carbonitrile

5-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-2-carbonitrile (PubChem CID 138048050) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 5-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-2-carbonitrile
PubChem CID138048050
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name5-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-2-carbonitrile
SMILESCOc1ccc2c(c1)CN(c1cnc(C#N)nc1)CCO2
InChIInChI=1S/C15H14N4O2/c1-20-13-2-3-14-11(6-13)10-19(4-5-21-14)12-8-17-15(7-16)18-9-12/h2-3,6,8-9H,4-5,10H2,1H3
InChIKeyMAXFSOPJJQGCBV-UHFFFAOYSA-N
XLogP1.76
TPSA71.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-2-carbonitrile?
The IUPAC name of 5-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-2-carbonitrile (CID 138048050) is 5-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-2-carbonitrile?
The canonical SMILES for 5-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-2-carbonitrile is COc1ccc2c(c1)CN(c1cnc(C#N)nc1)CCO2.
What is the InChIKey of 5-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-2-carbonitrile?
The InChIKey is MAXFSOPJJQGCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-20-13-2-3-14-11(6-13)10-19(4-5-21-14)12-8-17-15(7-16)18-9-12/h2-3,6,8-9H,4-5,10H2,1H3.
What are the key properties of 5-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-2-carbonitrile?
5-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-2-carbonitrile has a molecular weight of 282.30 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 138048050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).