4-(9-chloro-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl)benzonitrile

C19H14ClN3O — CID 118093173

IUPAC4-(9-chloro-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl)benzonitrile
SMILESCc1noc2c1-c1cc(Cl)ccc1N(c1ccc(C#N)cc1)CC2
InChIInChI=1S/C19H14ClN3O/c1-12-19-16-10-14(20)4-7-17(16)23(9-8-18(19)24-22-12)15-5-2-13(11-21)3-6-15/h2-7,10H,8-9H2,1H3
InChIKeyGJALNMWBJQJDLK-UHFFFAOYSA-N
MW335.79 g/mol
LogP4.87
Rot. Bonds1

About 4-(9-chloro-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl)benzonitrile

4-(9-chloro-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl)benzonitrile (PubChem CID 118093173) has the molecular formula C19H14ClN3O and a molecular weight of 335.79 g/mol. Its IUPAC name is 4-(9-chloro-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl)benzonitrile.

Molecular Properties

Compound Name4-(9-chloro-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl)benzonitrile
PubChem CID118093173
Molecular FormulaC19H14ClN3O
Molecular Weight335.79 g/mol
Exact Mass335.08
IUPAC Name4-(9-chloro-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl)benzonitrile
SMILESCc1noc2c1-c1cc(Cl)ccc1N(c1ccc(C#N)cc1)CC2
InChIInChI=1S/C19H14ClN3O/c1-12-19-16-10-14(20)4-7-17(16)23(9-8-18(19)24-22-12)15-5-2-13(11-21)3-6-15/h2-7,10H,8-9H2,1H3
InChIKeyGJALNMWBJQJDLK-UHFFFAOYSA-N
XLogP4.87
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(9-chloro-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl)benzonitrile?
The IUPAC name of 4-(9-chloro-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl)benzonitrile (CID 118093173) is 4-(9-chloro-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl)benzonitrile.
What is the SMILES notation for 4-(9-chloro-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl)benzonitrile?
The canonical SMILES for 4-(9-chloro-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl)benzonitrile is Cc1noc2c1-c1cc(Cl)ccc1N(c1ccc(C#N)cc1)CC2.
What is the InChIKey of 4-(9-chloro-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl)benzonitrile?
The InChIKey is GJALNMWBJQJDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O/c1-12-19-16-10-14(20)4-7-17(16)23(9-8-18(19)24-22-12)15-5-2-13(11-21)3-6-15/h2-7,10H,8-9H2,1H3.
What are the key properties of 4-(9-chloro-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl)benzonitrile?
4-(9-chloro-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl)benzonitrile has a molecular weight of 335.79 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-chloro-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl)benzonitrile is sourced from PubChem (CID 118093173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).