9-chloro-2,2-dimethyl-5-(6-methylquinolin-3-yl)-3H-1,4-benzoxazepine

C21H19ClN2O — CID 67113901

IUPAC9-chloro-2,2-dimethyl-5-(6-methylquinolin-3-yl)-3H-1,4-benzoxazepine
SMILESCc1ccc2ncc(C3=NCC(C)(C)Oc4c(Cl)cccc43)cc2c1
InChIInChI=1S/C21H19ClN2O/c1-13-7-8-18-14(9-13)10-15(11-23-18)19-16-5-4-6-17(22)20(16)25-21(2,3)12-24-19/h4-11H,12H2,1-3H3
InChIKeyKPEBDDJXTWVTOY-UHFFFAOYSA-N
MW350.85 g/mol
LogP5.21
Rot. Bonds1

About 9-chloro-2,2-dimethyl-5-(6-methylquinolin-3-yl)-3H-1,4-benzoxazepine

9-chloro-2,2-dimethyl-5-(6-methylquinolin-3-yl)-3H-1,4-benzoxazepine (PubChem CID 67113901) has the molecular formula C21H19ClN2O and a molecular weight of 350.85 g/mol. Its IUPAC name is 9-chloro-2,2-dimethyl-5-(6-methylquinolin-3-yl)-3H-1,4-benzoxazepine.

Molecular Properties

Compound Name9-chloro-2,2-dimethyl-5-(6-methylquinolin-3-yl)-3H-1,4-benzoxazepine
PubChem CID67113901
Molecular FormulaC21H19ClN2O
Molecular Weight350.85 g/mol
Exact Mass350.12
IUPAC Name9-chloro-2,2-dimethyl-5-(6-methylquinolin-3-yl)-3H-1,4-benzoxazepine
SMILESCc1ccc2ncc(C3=NCC(C)(C)Oc4c(Cl)cccc43)cc2c1
InChIInChI=1S/C21H19ClN2O/c1-13-7-8-18-14(9-13)10-15(11-23-18)19-16-5-4-6-17(22)20(16)25-21(2,3)12-24-19/h4-11H,12H2,1-3H3
InChIKeyKPEBDDJXTWVTOY-UHFFFAOYSA-N
XLogP5.21
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.85
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2,2-dimethyl-5-(6-methylquinolin-3-yl)-3H-1,4-benzoxazepine?
The IUPAC name of 9-chloro-2,2-dimethyl-5-(6-methylquinolin-3-yl)-3H-1,4-benzoxazepine (CID 67113901) is 9-chloro-2,2-dimethyl-5-(6-methylquinolin-3-yl)-3H-1,4-benzoxazepine.
What is the SMILES notation for 9-chloro-2,2-dimethyl-5-(6-methylquinolin-3-yl)-3H-1,4-benzoxazepine?
The canonical SMILES for 9-chloro-2,2-dimethyl-5-(6-methylquinolin-3-yl)-3H-1,4-benzoxazepine is Cc1ccc2ncc(C3=NCC(C)(C)Oc4c(Cl)cccc43)cc2c1.
What is the InChIKey of 9-chloro-2,2-dimethyl-5-(6-methylquinolin-3-yl)-3H-1,4-benzoxazepine?
The InChIKey is KPEBDDJXTWVTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O/c1-13-7-8-18-14(9-13)10-15(11-23-18)19-16-5-4-6-17(22)20(16)25-21(2,3)12-24-19/h4-11H,12H2,1-3H3.
What are the key properties of 9-chloro-2,2-dimethyl-5-(6-methylquinolin-3-yl)-3H-1,4-benzoxazepine?
9-chloro-2,2-dimethyl-5-(6-methylquinolin-3-yl)-3H-1,4-benzoxazepine has a molecular weight of 350.85 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2,2-dimethyl-5-(6-methylquinolin-3-yl)-3H-1,4-benzoxazepine is sourced from PubChem (CID 67113901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).