7-methyl-5-phenyl-5,6,8,9-tetrahydro-3H-[1,3]oxazolo[5,4-h][3]benzazepin-2-one

C18H18N2O2 — CID 118711271

IUPAC7-methyl-5-phenyl-5,6,8,9-tetrahydro-3H-[1,3]oxazolo[5,4-h][3]benzazepin-2-one
SMILESCN1CCc2cc3oc(=O)[nH]c3cc2C(c2ccccc2)C1
InChIInChI=1S/C18H18N2O2/c1-20-8-7-13-9-17-16(19-18(21)22-17)10-14(13)15(11-20)12-5-3-2-4-6-12/h2-6,9-10,15H,7-8,11H2,1H3,(H,19,21)
InChIKeyUSQVNDTUQKYGMB-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.74
Rot. Bonds1

About 7-methyl-5-phenyl-5,6,8,9-tetrahydro-3H-[1,3]oxazolo[5,4-h][3]benzazepin-2-one

7-methyl-5-phenyl-5,6,8,9-tetrahydro-3H-[1,3]oxazolo[5,4-h][3]benzazepin-2-one (PubChem CID 118711271) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 7-methyl-5-phenyl-5,6,8,9-tetrahydro-3H-[1,3]oxazolo[5,4-h][3]benzazepin-2-one.

Molecular Properties

Compound Name7-methyl-5-phenyl-5,6,8,9-tetrahydro-3H-[1,3]oxazolo[5,4-h][3]benzazepin-2-one
PubChem CID118711271
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name7-methyl-5-phenyl-5,6,8,9-tetrahydro-3H-[1,3]oxazolo[5,4-h][3]benzazepin-2-one
SMILESCN1CCc2cc3oc(=O)[nH]c3cc2C(c2ccccc2)C1
InChIInChI=1S/C18H18N2O2/c1-20-8-7-13-9-17-16(19-18(21)22-17)10-14(13)15(11-20)12-5-3-2-4-6-12/h2-6,9-10,15H,7-8,11H2,1H3,(H,19,21)
InChIKeyUSQVNDTUQKYGMB-UHFFFAOYSA-N
XLogP2.74
TPSA49.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-phenyl-5,6,8,9-tetrahydro-3H-[1,3]oxazolo[5,4-h][3]benzazepin-2-one?
The IUPAC name of 7-methyl-5-phenyl-5,6,8,9-tetrahydro-3H-[1,3]oxazolo[5,4-h][3]benzazepin-2-one (CID 118711271) is 7-methyl-5-phenyl-5,6,8,9-tetrahydro-3H-[1,3]oxazolo[5,4-h][3]benzazepin-2-one.
What is the SMILES notation for 7-methyl-5-phenyl-5,6,8,9-tetrahydro-3H-[1,3]oxazolo[5,4-h][3]benzazepin-2-one?
The canonical SMILES for 7-methyl-5-phenyl-5,6,8,9-tetrahydro-3H-[1,3]oxazolo[5,4-h][3]benzazepin-2-one is CN1CCc2cc3oc(=O)[nH]c3cc2C(c2ccccc2)C1.
What is the InChIKey of 7-methyl-5-phenyl-5,6,8,9-tetrahydro-3H-[1,3]oxazolo[5,4-h][3]benzazepin-2-one?
The InChIKey is USQVNDTUQKYGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-20-8-7-13-9-17-16(19-18(21)22-17)10-14(13)15(11-20)12-5-3-2-4-6-12/h2-6,9-10,15H,7-8,11H2,1H3,(H,19,21).
What are the key properties of 7-methyl-5-phenyl-5,6,8,9-tetrahydro-3H-[1,3]oxazolo[5,4-h][3]benzazepin-2-one?
7-methyl-5-phenyl-5,6,8,9-tetrahydro-3H-[1,3]oxazolo[5,4-h][3]benzazepin-2-one has a molecular weight of 294.35 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-phenyl-5,6,8,9-tetrahydro-3H-[1,3]oxazolo[5,4-h][3]benzazepin-2-one is sourced from PubChem (CID 118711271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).