2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(4-ethylphenyl)acetamide

C28H24ClN3O2 — CID 176970037

IUPAC2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CC2N=C(c3ccc(Cl)cc3)c3ccccc3-c3c(C)noc32)cc1
InChIInChI=1S/C28H24ClN3O2/c1-3-18-8-14-21(15-9-18)30-25(33)16-24-28-26(17(2)32-34-28)22-6-4-5-7-23(22)27(31-24)19-10-12-20(29)13-11-19/h4-15,24H,3,16H2,1-2H3,(H,30,33)
InChIKeyLLCFLPKVORJZSN-UHFFFAOYSA-N
MW469.97 g/mol
LogP6.79
Rot. Bonds5

About 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(4-ethylphenyl)acetamide

2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(4-ethylphenyl)acetamide (PubChem CID 176970037) has the molecular formula C28H24ClN3O2 and a molecular weight of 469.97 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(4-ethylphenyl)acetamide
PubChem CID176970037
Molecular FormulaC28H24ClN3O2
Molecular Weight469.97 g/mol
Exact Mass469.16
IUPAC Name2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CC2N=C(c3ccc(Cl)cc3)c3ccccc3-c3c(C)noc32)cc1
InChIInChI=1S/C28H24ClN3O2/c1-3-18-8-14-21(15-9-18)30-25(33)16-24-28-26(17(2)32-34-28)22-6-4-5-7-23(22)27(31-24)19-10-12-20(29)13-11-19/h4-15,24H,3,16H2,1-2H3,(H,30,33)
InChIKeyLLCFLPKVORJZSN-UHFFFAOYSA-N
XLogP6.79
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.97
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-propylacetamide
CID 90320877
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-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate
CID 123164771
2-[9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-7-yl]-N-ethylacetamide
CID 76518155
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
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
6-(4-chlorophenyl)-N,1-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-amine
CID 123719342
6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine
CID 67990144
6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-amine
CID 57344512
ethyl 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepin-4-yl]acetate
CID 57344513
2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide
CID 126654284
1-[(4S)-6-(4-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-methylbutan-2-one
CID 146606993

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(4-ethylphenyl)acetamide (CID 176970037) is 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)CC2N=C(c3ccc(Cl)cc3)c3ccccc3-c3c(C)noc32)cc1.
What is the InChIKey of 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(4-ethylphenyl)acetamide?
The InChIKey is LLCFLPKVORJZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O2/c1-3-18-8-14-21(15-9-18)30-25(33)16-24-28-26(17(2)32-34-28)22-6-4-5-7-23(22)27(31-24)19-10-12-20(29)13-11-19/h4-15,24H,3,16H2,1-2H3,(H,30,33).
What are the key properties of 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(4-ethylphenyl)acetamide?
2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(4-ethylphenyl)acetamide has a molecular weight of 469.97 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 176970037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).