6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepine

C18H13ClN2O — CID 67951267

IUPAC6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepine
SMILESCc1onc2c1-c1ccccc1C(c1ccc(Cl)cc1)=NC2
InChIInChI=1S/C18H13ClN2O/c1-11-17-14-4-2-3-5-15(14)18(20-10-16(17)21-22-11)12-6-8-13(19)9-7-12/h2-9H,10H2,1H3
InChIKeyDWJWICKGWXRDNV-UHFFFAOYSA-N
MW308.77 g/mol
LogP4.65
Rot. Bonds1

About 6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepine

6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepine (PubChem CID 67951267) has the molecular formula C18H13ClN2O and a molecular weight of 308.77 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepine
PubChem CID67951267
Molecular FormulaC18H13ClN2O
Molecular Weight308.77 g/mol
Exact Mass308.07
IUPAC Name6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepine
SMILESCc1onc2c1-c1ccccc1C(c1ccc(Cl)cc1)=NC2
InChIInChI=1S/C18H13ClN2O/c1-11-17-14-4-2-3-5-15(14)18(20-10-16(17)21-22-11)12-6-8-13(19)9-7-12/h2-9H,10H2,1H3
InChIKeyDWJWICKGWXRDNV-UHFFFAOYSA-N
XLogP4.65
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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L 741742
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Pelabresib
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4-[3-(4-Chloro-phenyl)-4-methyl-isoxazol-5-yl]-1-phenethyl-piperidine
CID 5029739
1-(4-Chloro-benzyl)-4-[3-(4-chloro-phenyl)-isoxazol-5-yl]-piperidine
CID 10691599
1-(4-Chloro-benzyl)-4-[5-(4-chloro-phenyl)-isoxazol-3-yl]-piperidine
CID 11794570
3-(3-Chlorophenyl)-5-methyl-4-phenyl-1,2-oxazole
CID 44194809
3,5-Bis(4-chlorophenyl)-1,2-oxazole
CID 4190932
6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine
CID 67951243
N-(benzoyloxy)-N-{(E)-1-[3-(4-chlorophenyl)-5-isoxazolyl]ethylidene}amine
CID 5524753

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepine?
The IUPAC name of 6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepine (CID 67951267) is 6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepine.
What is the SMILES notation for 6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepine?
The canonical SMILES for 6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepine is Cc1onc2c1-c1ccccc1C(c1ccc(Cl)cc1)=NC2.
What is the InChIKey of 6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepine?
The InChIKey is DWJWICKGWXRDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O/c1-11-17-14-4-2-3-5-15(14)18(20-10-16(17)21-22-11)12-6-8-13(19)9-7-12/h2-9H,10H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepine?
6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepine has a molecular weight of 308.77 g/mol, XLogP of 4.65, 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-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepine is sourced from PubChem (CID 67951267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).