methyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate;propan-2-one

C24H24N2O4 — CID 158263481

IUPACmethyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate;propan-2-one
SMILESCC(C)=O.COC(=O)C[C@@H]1N=C(c2ccccc2)c2ccccc2-c2c(C)noc21
InChIInChI=1S/C21H18N2O3.C3H6O/c1-13-19-15-10-6-7-11-16(15)20(14-8-4-3-5-9-14)22-17(12-18(24)25-2)21(19)26-23-13;1-3(2)4/h3-11,17H,12H2,1-2H3;1-2H3/t17-;/m0./s1
InChIKeyGIDSMULWZPTKCV-LMOVPXPDSA-N
MW404.47 g/mol
LogP4.70
Rot. Bonds3

About methyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate;propan-2-one

methyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate;propan-2-one (PubChem CID 158263481) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is methyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate;propan-2-one.

Molecular Properties

Compound Namemethyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate;propan-2-one
PubChem CID158263481
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Namemethyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate;propan-2-one
SMILESCC(C)=O.COC(=O)C[C@@H]1N=C(c2ccccc2)c2ccccc2-c2c(C)noc21
InChIInChI=1S/C21H18N2O3.C3H6O/c1-13-19-15-10-6-7-11-16(15)20(14-8-4-3-5-9-14)22-17(12-18(24)25-2)21(19)26-23-13;1-3(2)4/h3-11,17H,12H2,1-2H3;1-2H3/t17-;/m0./s1
InChIKeyGIDSMULWZPTKCV-LMOVPXPDSA-N
XLogP4.70
TPSA81.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate
CID 123164771
2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-propylacetamide
CID 90320877
2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(4-ethylphenyl)acetamide
CID 176970037
1-[(4S)-6-(4-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-methylbutan-2-one
CID 146606993
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-methoxyphenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
CID 57344503
2-[(4S)-1,7-dimethyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
CID 118344864
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
ethyl 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepin-4-yl]acetate
CID 57344513
6-(4-chlorophenyl)-N,1-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-amine
CID 123719342
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 methyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate;propan-2-one?
The IUPAC name of methyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate;propan-2-one (CID 158263481) is methyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate;propan-2-one.
What is the SMILES notation for methyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate;propan-2-one?
The canonical SMILES for methyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate;propan-2-one is CC(C)=O.COC(=O)C[C@@H]1N=C(c2ccccc2)c2ccccc2-c2c(C)noc21.
What is the InChIKey of methyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate;propan-2-one?
The InChIKey is GIDSMULWZPTKCV-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H18N2O3.C3H6O/c1-13-19-15-10-6-7-11-16(15)20(14-8-4-3-5-9-14)22-17(12-18(24)25-2)21(19)26-23-13;1-3(2)4/h3-11,17H,12H2,1-2H3;1-2H3/t17-;/m0./s1.
What are the key properties of methyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate;propan-2-one?
methyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate;propan-2-one has a molecular weight of 404.47 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate;propan-2-one is sourced from PubChem (CID 158263481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).