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

C20H17N3O2 — CID 121424073

IUPAC2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
SMILESCc1noc2c1-c1ccccc1C(c1ccccc1)=N[C@H]2CC(N)=O
InChIInChI=1S/C20H17N3O2/c1-12-18-14-9-5-6-10-15(14)19(13-7-3-2-4-8-13)22-16(11-17(21)24)20(18)25-23-12/h2-10,16H,11H2,1H3,(H2,21,24)/t16-/m0/s1
InChIKeyXPBRGZLSBRYNAP-INIZCTEOSA-N
MW331.38 g/mol
LogP3.42
Rot. Bonds3

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

2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide (PubChem CID 121424073) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide.

Molecular Properties

Compound Name2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
PubChem CID121424073
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
SMILESCc1noc2c1-c1ccccc1C(c1ccccc1)=N[C@H]2CC(N)=O
InChIInChI=1S/C20H17N3O2/c1-12-18-14-9-5-6-10-15(14)19(13-7-3-2-4-8-13)22-16(11-17(21)24)20(18)25-23-12/h2-10,16H,11H2,1H3,(H2,21,24)/t16-/m0/s1
InChIKeyXPBRGZLSBRYNAP-INIZCTEOSA-N
XLogP3.42
TPSA81.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The IUPAC name of 2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide (CID 121424073) is 2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide.
What is the SMILES notation for 2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The canonical SMILES for 2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide is Cc1noc2c1-c1ccccc1C(c1ccccc1)=N[C@H]2CC(N)=O.
What is the InChIKey of 2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The InChIKey is XPBRGZLSBRYNAP-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-12-18-14-9-5-6-10-15(14)19(13-7-3-2-4-8-13)22-16(11-17(21)24)20(18)25-23-12/h2-10,16H,11H2,1H3,(H2,21,24)/t16-/m0/s1.
What are the key properties of 2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide has a molecular weight of 331.38 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide is sourced from PubChem (CID 121424073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).