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

C24H23ClN2O3 — CID 90320904

IUPAC1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yloxy-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]propan-2-one
SMILESCC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC(C)C)ccc2-c2c(C)noc21
InChIInChI=1S/C24H23ClN2O3/c1-13(2)29-18-9-10-19-20(12-18)23(16-5-7-17(25)8-6-16)26-21(11-14(3)28)24-22(19)15(4)27-30-24/h5-10,12-13,21H,11H2,1-4H3/t21-/m0/s1
InChIKeyYOJMYABAHIKWPI-NRFANRHFSA-N
MW422.91 g/mol
LogP5.96
Rot. Bonds5

About 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

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 (PubChem CID 90320904) has the molecular formula C24H23ClN2O3 and a molecular weight of 422.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yloxy-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]propan-2-one
PubChem CID90320904
Molecular FormulaC24H23ClN2O3
Molecular Weight422.91 g/mol
Exact Mass422.14
IUPAC Name1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yloxy-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]propan-2-one
SMILESCC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC(C)C)ccc2-c2c(C)noc21
InChIInChI=1S/C24H23ClN2O3/c1-13(2)29-18-9-10-19-20(12-18)23(16-5-7-17(25)8-6-16)26-21(11-14(3)28)24-22(19)15(4)27-30-24/h5-10,12-13,21H,11H2,1-4H3/t21-/m0/s1
InChIKeyYOJMYABAHIKWPI-NRFANRHFSA-N
XLogP5.96
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 ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-8-(2-pyridin-4-ylethynyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
CID 135290643
2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylimidazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
CID 171345317
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
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
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
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
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-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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC(C)C)ccc2-c2c(C)noc21.
What is the InChIKey of 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?
The InChIKey is YOJMYABAHIKWPI-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23ClN2O3/c1-13(2)29-18-9-10-19-20(12-18)23(16-5-7-17(25)8-6-16)26-21(11-14(3)28)24-22(19)15(4)27-30-24/h5-10,12-13,21H,11H2,1-4H3/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 422.91 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90320904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).