6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine

C19H15ClN2O — CID 67990144

IUPAC6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine
SMILESCc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=NC2C
InChIInChI=1S/C19H15ClN2O/c1-11-17-15-5-3-4-6-16(15)18(13-7-9-14(20)10-8-13)21-12(2)19(17)23-22-11/h3-10,12H,1-2H3
InChIKeyQTXNSJUWSWGDTC-UHFFFAOYSA-N
MW322.80 g/mol
LogP5.22
Rot. Bonds1

About 6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine

6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine (PubChem CID 67990144) has the molecular formula C19H15ClN2O and a molecular weight of 322.80 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine
PubChem CID67990144
Molecular FormulaC19H15ClN2O
Molecular Weight322.80 g/mol
Exact Mass322.09
IUPAC Name6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine
SMILESCc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=NC2C
InChIInChI=1S/C19H15ClN2O/c1-11-17-15-5-3-4-6-16(15)18(13-7-9-14(20)10-8-13)21-12(2)19(17)23-22-11/h3-10,12H,1-2H3
InChIKeyQTXNSJUWSWGDTC-UHFFFAOYSA-N
XLogP5.22
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.80
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine?
The IUPAC name of 6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine (CID 67990144) is 6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine.
What is the SMILES notation for 6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine?
The canonical SMILES for 6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine is Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=NC2C.
What is the InChIKey of 6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine?
The InChIKey is QTXNSJUWSWGDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O/c1-11-17-15-5-3-4-6-16(15)18(13-7-9-14(20)10-8-13)21-12(2)19(17)23-22-11/h3-10,12H,1-2H3.
What are the key properties of 6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine?
6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine has a molecular weight of 322.80 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine is sourced from PubChem (CID 67990144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).