7-methoxy-4H-1,4-benzoxazin-3-one;7-methoxy-3,4-dihydro-2H-1,4-benzoxazine

C18H20N2O5 — CID 167586416

IUPAC7-methoxy-4H-1,4-benzoxazin-3-one;7-methoxy-3,4-dihydro-2H-1,4-benzoxazine
SMILESCOc1ccc2c(c1)OCC(=O)N2.COc1ccc2c(c1)OCCN2
InChIInChI=1S/C9H9NO3.C9H11NO2/c1-12-6-2-3-7-8(4-6)13-5-9(11)10-7;1-11-7-2-3-8-9(6-7)12-5-4-10-8/h2-4H,5H2,1H3,(H,10,11);2-3,6,10H,4-5H2,1H3
InChIKeyHWAYORMFKNMYGG-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.53
Rot. Bonds2

About 7-methoxy-4H-1,4-benzoxazin-3-one;7-methoxy-3,4-dihydro-2H-1,4-benzoxazine

7-methoxy-4H-1,4-benzoxazin-3-one;7-methoxy-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 167586416) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 7-methoxy-4H-1,4-benzoxazin-3-one;7-methoxy-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name7-methoxy-4H-1,4-benzoxazin-3-one;7-methoxy-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID167586416
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name7-methoxy-4H-1,4-benzoxazin-3-one;7-methoxy-3,4-dihydro-2H-1,4-benzoxazine
SMILESCOc1ccc2c(c1)OCC(=O)N2.COc1ccc2c(c1)OCCN2
InChIInChI=1S/C9H9NO3.C9H11NO2/c1-12-6-2-3-7-8(4-6)13-5-9(11)10-7;1-11-7-2-3-8-9(6-7)12-5-4-10-8/h2-4H,5H2,1H3,(H,10,11);2-3,6,10H,4-5H2,1H3
InChIKeyHWAYORMFKNMYGG-UHFFFAOYSA-N
XLogP2.53
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 7-methoxy-4H-1,4-benzoxazin-3-one;7-methoxy-3,4-dihydro-2H-1,4-benzoxazine with MolForge

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Launch Full Analysis

Related Compounds

8-methoxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 90351253
6-methoxy-4H-1,4-benzoxazin-3-one
CID 13204952
3,4-dihydro-2H-1,4-benzoxazin-7-yloxy(trimethyl)silane
CID 167717191
7-[(4-methoxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 24886438
7-prop-2-enoxy-4H-1,4-benzoxazin-3-one
CID 19067995
ethane;7-methyl-4H-1,4-benzoxazin-3-one
CID 143712087
7-[(5-methoxy-1-benzofuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 75521748
[4-[(3-oxo-4H-1,4-benzoxazin-7-yl)oxy]phenyl]phosphonic acid
CID 22312850
6-[hydroxy-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61082397
6-[chloro-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084415
6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one
CID 44722490
8-methoxy-3,4,5,6-tetrahydro-2H-1,6-benzoxazocine
CID 117246836

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4H-1,4-benzoxazin-3-one;7-methoxy-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 7-methoxy-4H-1,4-benzoxazin-3-one;7-methoxy-3,4-dihydro-2H-1,4-benzoxazine (CID 167586416) is 7-methoxy-4H-1,4-benzoxazin-3-one;7-methoxy-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 7-methoxy-4H-1,4-benzoxazin-3-one;7-methoxy-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 7-methoxy-4H-1,4-benzoxazin-3-one;7-methoxy-3,4-dihydro-2H-1,4-benzoxazine is COc1ccc2c(c1)OCC(=O)N2.COc1ccc2c(c1)OCCN2.
What is the InChIKey of 7-methoxy-4H-1,4-benzoxazin-3-one;7-methoxy-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is HWAYORMFKNMYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3.C9H11NO2/c1-12-6-2-3-7-8(4-6)13-5-9(11)10-7;1-11-7-2-3-8-9(6-7)12-5-4-10-8/h2-4H,5H2,1H3,(H,10,11);2-3,6,10H,4-5H2,1H3.
What are the key properties of 7-methoxy-4H-1,4-benzoxazin-3-one;7-methoxy-3,4-dihydro-2H-1,4-benzoxazine?
7-methoxy-4H-1,4-benzoxazin-3-one;7-methoxy-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 344.37 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4H-1,4-benzoxazin-3-one;7-methoxy-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 167586416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).