2-methylpropyl 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate

C24H23ClN2O3 — CID 123164771

IUPAC2-methylpropyl 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate
SMILESCc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=NC2CC(=O)OCC(C)C
InChIInChI=1S/C24H23ClN2O3/c1-14(2)13-29-21(28)12-20-24-22(15(3)27-30-24)18-6-4-5-7-19(18)23(26-20)16-8-10-17(25)11-9-16/h4-11,14,20H,12-13H2,1-3H3
InChIKeyXZPNAORLNOQHAJ-UHFFFAOYSA-N
MW422.91 g/mol
LogP5.78
Rot. Bonds5

About 2-methylpropyl 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate

2-methylpropyl 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate (PubChem CID 123164771) has the molecular formula C24H23ClN2O3 and a molecular weight of 422.91 g/mol. Its IUPAC name is 2-methylpropyl 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate
PubChem CID123164771
Molecular FormulaC24H23ClN2O3
Molecular Weight422.91 g/mol
Exact Mass422.14
IUPAC Name2-methylpropyl 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate
SMILESCc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=NC2CC(=O)OCC(C)C
InChIInChI=1S/C24H23ClN2O3/c1-14(2)13-29-21(28)12-20-24-22(15(3)27-30-24)18-6-4-5-7-19(18)23(26-20)16-8-10-17(25)11-9-16/h4-11,14,20H,12-13H2,1-3H3
InChIKeyXZPNAORLNOQHAJ-UHFFFAOYSA-N
XLogP5.78
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.91
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methylpropyl 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate with MolForge

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Related Compounds

methyl 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate
CID 67814402
2-methylpropyl 2-[9-(4-chlorophenyl)-3,13-dimethyl-5-oxa-4,8-diazatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),3,8,11,14-hexaen-7-yl]acetate
CID 147583165
1-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-methylbutan-2-one;(4R)-6-(4-chlorophenyl)-1-methyl-N-propan-2-yl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-amine
CID 165052380
2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-propylacetamide
CID 90320877
ethyl 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepin-4-yl]acetate
CID 57344513
2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(4-ethylphenyl)acetamide
CID 176970037
methyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate;propan-2-one
CID 158263481
1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yloxy-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]propan-2-one
CID 90320904
6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-amine
CID 57344512
1-[(4S)-6-(4-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-methylbutan-2-one
CID 146606993
6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine
CID 67990144
1-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-(4-methylphenyl)propan-2-one
CID 158319870

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate (CID 123164771) is 2-methylpropyl 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate is Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=NC2CC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate?
The InChIKey is XZPNAORLNOQHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3/c1-14(2)13-29-21(28)12-20-24-22(15(3)27-30-24)18-6-4-5-7-19(18)23(26-20)16-8-10-17(25)11-9-16/h4-11,14,20H,12-13H2,1-3H3.
What are the key properties of 2-methylpropyl 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate?
2-methylpropyl 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate has a molecular weight of 422.91 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate is sourced from PubChem (CID 123164771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).