(2S)-2-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide

C18H15N3O4 — CID 95330780

IUPAC(2S)-2-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
SMILESCc1nc2ccc(NC(=O)c3cccc4c3O[C@@H](C)C(=O)N4)cc2o1
InChIInChI=1S/C18H15N3O4/c1-9-17(22)21-14-5-3-4-12(16(14)24-9)18(23)20-11-6-7-13-15(8-11)25-10(2)19-13/h3-9H,1-2H3,(H,20,23)(H,21,22)/t9-/m0/s1
InChIKeyKDDJJZYNYHGYKL-VIFPVBQESA-N
MW337.34 g/mol
LogP3.11
Rot. Bonds2

About (2S)-2-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide

(2S)-2-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide (PubChem CID 95330780) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is (2S)-2-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
PubChem CID95330780
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name(2S)-2-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
SMILESCc1nc2ccc(NC(=O)c3cccc4c3O[C@@H](C)C(=O)N4)cc2o1
InChIInChI=1S/C18H15N3O4/c1-9-17(22)21-14-5-3-4-12(16(14)24-9)18(23)20-11-6-7-13-15(8-11)25-10(2)19-13/h3-9H,1-2H3,(H,20,23)(H,21,22)/t9-/m0/s1
InChIKeyKDDJJZYNYHGYKL-VIFPVBQESA-N
XLogP3.11
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
The IUPAC name of (2S)-2-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide (CID 95330780) is (2S)-2-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for (2S)-2-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for (2S)-2-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide is Cc1nc2ccc(NC(=O)c3cccc4c3O[C@@H](C)C(=O)N4)cc2o1.
What is the InChIKey of (2S)-2-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
The InChIKey is KDDJJZYNYHGYKL-VIFPVBQESA-N. The full InChI is InChI=1S/C18H15N3O4/c1-9-17(22)21-14-5-3-4-12(16(14)24-9)18(23)20-11-6-7-13-15(8-11)25-10(2)19-13/h3-9H,1-2H3,(H,20,23)(H,21,22)/t9-/m0/s1.
What are the key properties of (2S)-2-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
(2S)-2-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide has a molecular weight of 337.34 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 95330780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).