4-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C21H21N3O3 — CID 134805481

IUPAC4-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCc1cc(CNC(=O)c2cc(-c3ccccc3)cc3c2OCCN3C)no1
InChIInChI=1S/C21H21N3O3/c1-14-10-17(23-27-14)13-22-21(25)18-11-16(15-6-4-3-5-7-15)12-19-20(18)26-9-8-24(19)2/h3-7,10-12H,8-9,13H2,1-2H3,(H,22,25)
InChIKeyOYJPEMDDMHAEDA-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.41
Rot. Bonds4

About 4-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide

4-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 134805481) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID134805481
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name4-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCc1cc(CNC(=O)c2cc(-c3ccccc3)cc3c2OCCN3C)no1
InChIInChI=1S/C21H21N3O3/c1-14-10-17(23-27-14)13-22-21(25)18-11-16(15-6-4-3-5-7-15)12-19-20(18)26-9-8-24(19)2/h3-7,10-12H,8-9,13H2,1-2H3,(H,22,25)
InChIKeyOYJPEMDDMHAEDA-UHFFFAOYSA-N
XLogP3.41
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 4-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 134805481) is 4-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 4-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 4-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is Cc1cc(CNC(=O)c2cc(-c3ccccc3)cc3c2OCCN3C)no1.
What is the InChIKey of 4-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is OYJPEMDDMHAEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14-10-17(23-27-14)13-22-21(25)18-11-16(15-6-4-3-5-7-15)12-19-20(18)26-9-8-24(19)2/h3-7,10-12H,8-9,13H2,1-2H3,(H,22,25).
What are the key properties of 4-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
4-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 134805481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).