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

C24H23ClN2O3 — CID 57389111

IUPACtert-butyl 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate
SMILESCc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@@H]2CC(=O)OC(C)(C)C
InChIInChI=1S/C24H23ClN2O3/c1-14-21-17-7-5-6-8-18(17)22(15-9-11-16(25)12-10-15)26-19(23(21)30-27-14)13-20(28)29-24(2,3)4/h5-12,19H,13H2,1-4H3/t19-/m1/s1
InChIKeyBYWUOGUODWGCKU-LJQANCHMSA-N
MW422.91 g/mol
LogP5.93
Rot. Bonds3

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

tert-butyl 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate (PubChem CID 57389111) has the molecular formula C24H23ClN2O3 and a molecular weight of 422.91 g/mol. Its IUPAC name is tert-butyl 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate
PubChem CID57389111
Molecular FormulaC24H23ClN2O3
Molecular Weight422.91 g/mol
Exact Mass422.14
IUPAC Nametert-butyl 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate
SMILESCc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@@H]2CC(=O)OC(C)(C)C
InChIInChI=1S/C24H23ClN2O3/c1-14-21-17-7-5-6-8-18(17)22(15-9-11-16(25)12-10-15)26-19(23(21)30-27-14)13-20(28)29-24(2,3)4/h5-12,19H,13H2,1-4H3/t19-/m1/s1
InChIKeyBYWUOGUODWGCKU-LJQANCHMSA-N
XLogP5.93
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.91
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate (CID 57389111) is tert-butyl 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate is Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@@H]2CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate?
The InChIKey is BYWUOGUODWGCKU-LJQANCHMSA-N. The full InChI is InChI=1S/C24H23ClN2O3/c1-14-21-17-7-5-6-8-18(17)22(15-9-11-16(25)12-10-15)26-19(23(21)30-27-14)13-20(28)29-24(2,3)4/h5-12,19H,13H2,1-4H3/t19-/m1/s1.
What are the key properties of tert-butyl 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate?
tert-butyl 2-[(4R)-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 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate is sourced from PubChem (CID 57389111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).