5-(3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-d][1,4]diazepin-3-yl)-4-methyl-3H-2-benzofuran-1-one

C17H22N2O3 — CID 90247546

IUPAC5-(3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-d][1,4]diazepin-3-yl)-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(C2CN3CCNCCC3CO2)ccc2c1COC2=O
InChIInChI=1S/C17H22N2O3/c1-11-13(2-3-14-15(11)10-22-17(14)20)16-8-19-7-6-18-5-4-12(19)9-21-16/h2-3,12,16,18H,4-10H2,1H3
InChIKeyLQIJGFLADBUKLV-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.40
Rot. Bonds1

About 5-(3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-d][1,4]diazepin-3-yl)-4-methyl-3H-2-benzofuran-1-one

5-(3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-d][1,4]diazepin-3-yl)-4-methyl-3H-2-benzofuran-1-one (PubChem CID 90247546) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 5-(3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-d][1,4]diazepin-3-yl)-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-(3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-d][1,4]diazepin-3-yl)-4-methyl-3H-2-benzofuran-1-one
PubChem CID90247546
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name5-(3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-d][1,4]diazepin-3-yl)-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(C2CN3CCNCCC3CO2)ccc2c1COC2=O
InChIInChI=1S/C17H22N2O3/c1-11-13(2-3-14-15(11)10-22-17(14)20)16-8-19-7-6-18-5-4-12(19)9-21-16/h2-3,12,16,18H,4-10H2,1H3
InChIKeyLQIJGFLADBUKLV-UHFFFAOYSA-N
XLogP1.40
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-d][1,4]diazepin-3-yl)-4-methyl-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-d][1,4]diazepin-3-yl)-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-(3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-d][1,4]diazepin-3-yl)-4-methyl-3H-2-benzofuran-1-one (CID 90247546) is 5-(3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-d][1,4]diazepin-3-yl)-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-(3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-d][1,4]diazepin-3-yl)-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-(3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-d][1,4]diazepin-3-yl)-4-methyl-3H-2-benzofuran-1-one is Cc1c(C2CN3CCNCCC3CO2)ccc2c1COC2=O.
What is the InChIKey of 5-(3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-d][1,4]diazepin-3-yl)-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is LQIJGFLADBUKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-11-13(2-3-14-15(11)10-22-17(14)20)16-8-19-7-6-18-5-4-12(19)9-21-16/h2-3,12,16,18H,4-10H2,1H3.
What are the key properties of 5-(3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-d][1,4]diazepin-3-yl)-4-methyl-3H-2-benzofuran-1-one?
5-(3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-d][1,4]diazepin-3-yl)-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 302.37 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-d][1,4]diazepin-3-yl)-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 90247546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).