3-(8-morpholin-4-yl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)pyridine-4-carbonitrile

C19H18N4O3 — CID 164853087

IUPAC3-(8-morpholin-4-yl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)pyridine-4-carbonitrile
SMILESN#Cc1ccncc1N1CCOc2cc(N3CCOCC3)ccc2C1=O
InChIInChI=1S/C19H18N4O3/c20-12-14-3-4-21-13-17(14)23-7-10-26-18-11-15(1-2-16(18)19(23)24)22-5-8-25-9-6-22/h1-4,11,13H,5-10H2
InChIKeyLDKUXRHJZKWGOO-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.83
Rot. Bonds2

About 3-(8-morpholin-4-yl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)pyridine-4-carbonitrile

3-(8-morpholin-4-yl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)pyridine-4-carbonitrile (PubChem CID 164853087) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 3-(8-morpholin-4-yl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-(8-morpholin-4-yl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)pyridine-4-carbonitrile
PubChem CID164853087
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name3-(8-morpholin-4-yl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)pyridine-4-carbonitrile
SMILESN#Cc1ccncc1N1CCOc2cc(N3CCOCC3)ccc2C1=O
InChIInChI=1S/C19H18N4O3/c20-12-14-3-4-21-13-17(14)23-7-10-26-18-11-15(1-2-16(18)19(23)24)22-5-8-25-9-6-22/h1-4,11,13H,5-10H2
InChIKeyLDKUXRHJZKWGOO-UHFFFAOYSA-N
XLogP1.83
TPSA78.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(8-morpholin-4-yl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)pyridine-4-carbonitrile?
The IUPAC name of 3-(8-morpholin-4-yl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)pyridine-4-carbonitrile (CID 164853087) is 3-(8-morpholin-4-yl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)pyridine-4-carbonitrile.
What is the SMILES notation for 3-(8-morpholin-4-yl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)pyridine-4-carbonitrile?
The canonical SMILES for 3-(8-morpholin-4-yl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)pyridine-4-carbonitrile is N#Cc1ccncc1N1CCOc2cc(N3CCOCC3)ccc2C1=O.
What is the InChIKey of 3-(8-morpholin-4-yl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)pyridine-4-carbonitrile?
The InChIKey is LDKUXRHJZKWGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c20-12-14-3-4-21-13-17(14)23-7-10-26-18-11-15(1-2-16(18)19(23)24)22-5-8-25-9-6-22/h1-4,11,13H,5-10H2.
What are the key properties of 3-(8-morpholin-4-yl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)pyridine-4-carbonitrile?
3-(8-morpholin-4-yl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)pyridine-4-carbonitrile has a molecular weight of 350.38 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-morpholin-4-yl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)pyridine-4-carbonitrile is sourced from PubChem (CID 164853087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).