6-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1H-imidazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine

C21H23N3O4 — CID 151495759

IUPAC6-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1H-imidazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCOc1cc(-c2nc(C)[nH]c2-c2ccc3c(c2)NCCO3)cc(OC)c1OC
InChIInChI=1S/C21H23N3O4/c1-12-23-19(13-5-6-16-15(9-13)22-7-8-28-16)20(24-12)14-10-17(25-2)21(27-4)18(11-14)26-3/h5-6,9-11,22H,7-8H2,1-4H3,(H,23,24)
InChIKeyPPJSKVJCVXIOSY-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.88
Rot. Bonds5

About 6-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1H-imidazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine

6-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1H-imidazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 151495759) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 6-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1H-imidazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1H-imidazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID151495759
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name6-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1H-imidazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCOc1cc(-c2nc(C)[nH]c2-c2ccc3c(c2)NCCO3)cc(OC)c1OC
InChIInChI=1S/C21H23N3O4/c1-12-23-19(13-5-6-16-15(9-13)22-7-8-28-16)20(24-12)14-10-17(25-2)21(27-4)18(11-14)26-3/h5-6,9-11,22H,7-8H2,1-4H3,(H,23,24)
InChIKeyPPJSKVJCVXIOSY-UHFFFAOYSA-N
XLogP3.88
TPSA77.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1H-imidazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 6-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1H-imidazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine (CID 151495759) is 6-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1H-imidazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1H-imidazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1H-imidazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine is COc1cc(-c2nc(C)[nH]c2-c2ccc3c(c2)NCCO3)cc(OC)c1OC.
What is the InChIKey of 6-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1H-imidazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is PPJSKVJCVXIOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-12-23-19(13-5-6-16-15(9-13)22-7-8-28-16)20(24-12)14-10-17(25-2)21(27-4)18(11-14)26-3/h5-6,9-11,22H,7-8H2,1-4H3,(H,23,24).
What are the key properties of 6-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1H-imidazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine?
6-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1H-imidazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 381.43 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1H-imidazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 151495759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).