(3S)-3-amino-5,8-dimethyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one

C14H16N4O3 — CID 90351182

IUPAC(3S)-3-amino-5,8-dimethyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCc1nnc(-c2cc3c(cc2C)OC[C@H](N)C(=O)N3C)o1
InChIInChI=1S/C14H16N4O3/c1-7-4-12-11(18(3)14(19)10(15)6-20-12)5-9(7)13-17-16-8(2)21-13/h4-5,10H,6,15H2,1-3H3/t10-/m0/s1
InChIKeyHEWMNJUOFJBTJF-JTQLQIEISA-N
MW288.31 g/mol
LogP1.04
Rot. Bonds1

About (3S)-3-amino-5,8-dimethyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one

(3S)-3-amino-5,8-dimethyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 90351182) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is (3S)-3-amino-5,8-dimethyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3S)-3-amino-5,8-dimethyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID90351182
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name(3S)-3-amino-5,8-dimethyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCc1nnc(-c2cc3c(cc2C)OC[C@H](N)C(=O)N3C)o1
InChIInChI=1S/C14H16N4O3/c1-7-4-12-11(18(3)14(19)10(15)6-20-12)5-9(7)13-17-16-8(2)21-13/h4-5,10H,6,15H2,1-3H3/t10-/m0/s1
InChIKeyHEWMNJUOFJBTJF-JTQLQIEISA-N
XLogP1.04
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5,8-dimethyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of (3S)-3-amino-5,8-dimethyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one (CID 90351182) is (3S)-3-amino-5,8-dimethyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3S)-3-amino-5,8-dimethyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for (3S)-3-amino-5,8-dimethyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one is Cc1nnc(-c2cc3c(cc2C)OC[C@H](N)C(=O)N3C)o1.
What is the InChIKey of (3S)-3-amino-5,8-dimethyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is HEWMNJUOFJBTJF-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N4O3/c1-7-4-12-11(18(3)14(19)10(15)6-20-12)5-9(7)13-17-16-8(2)21-13/h4-5,10H,6,15H2,1-3H3/t10-/m0/s1.
What are the key properties of (3S)-3-amino-5,8-dimethyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one?
(3S)-3-amino-5,8-dimethyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 288.31 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5,8-dimethyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 90351182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).