2-[(4S)-6-(4-cyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide

C21H16N4O2 — CID 57390001

IUPAC2-[(4S)-6-(4-cyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
SMILESCc1noc2c1-c1ccccc1C(c1ccc(C#N)cc1)=N[C@H]2CC(N)=O
InChIInChI=1S/C21H16N4O2/c1-12-19-15-4-2-3-5-16(15)20(14-8-6-13(11-22)7-9-14)24-17(10-18(23)26)21(19)27-25-12/h2-9,17H,10H2,1H3,(H2,23,26)/t17-/m0/s1
InChIKeyGFIXJQSUPAVWIZ-KRWDZBQOSA-N
MW356.39 g/mol
LogP3.29
Rot. Bonds3

About 2-[(4S)-6-(4-cyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide

2-[(4S)-6-(4-cyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide (PubChem CID 57390001) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-[(4S)-6-(4-cyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide.

Molecular Properties

Compound Name2-[(4S)-6-(4-cyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
PubChem CID57390001
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Name2-[(4S)-6-(4-cyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
SMILESCc1noc2c1-c1ccccc1C(c1ccc(C#N)cc1)=N[C@H]2CC(N)=O
InChIInChI=1S/C21H16N4O2/c1-12-19-15-4-2-3-5-16(15)20(14-8-6-13(11-22)7-9-14)24-17(10-18(23)26)21(19)27-25-12/h2-9,17H,10H2,1H3,(H2,23,26)/t17-/m0/s1
InChIKeyGFIXJQSUPAVWIZ-KRWDZBQOSA-N
XLogP3.29
TPSA105.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-(4-cyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The IUPAC name of 2-[(4S)-6-(4-cyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide (CID 57390001) is 2-[(4S)-6-(4-cyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide.
What is the SMILES notation for 2-[(4S)-6-(4-cyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The canonical SMILES for 2-[(4S)-6-(4-cyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide is Cc1noc2c1-c1ccccc1C(c1ccc(C#N)cc1)=N[C@H]2CC(N)=O.
What is the InChIKey of 2-[(4S)-6-(4-cyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The InChIKey is GFIXJQSUPAVWIZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H16N4O2/c1-12-19-15-4-2-3-5-16(15)20(14-8-6-13(11-22)7-9-14)24-17(10-18(23)26)21(19)27-25-12/h2-9,17H,10H2,1H3,(H2,23,26)/t17-/m0/s1.
What are the key properties of 2-[(4S)-6-(4-cyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
2-[(4S)-6-(4-cyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide has a molecular weight of 356.39 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-6-(4-cyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide is sourced from PubChem (CID 57390001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).