(2R)-2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one

C16H12N4O3 — CID 95739521

IUPAC(2R)-2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one
SMILESC[C@]1(c2nc(-c3cccnc3)no2)Oc2ccccc2NC1=O
InChIInChI=1S/C16H12N4O3/c1-16(14(21)18-11-6-2-3-7-12(11)22-16)15-19-13(20-23-15)10-5-4-8-17-9-10/h2-9H,1H3,(H,18,21)/t16-/m0/s1
InChIKeyYGCRIAUKQKGRHZ-INIZCTEOSA-N
MW308.30 g/mol
LogP2.38
Rot. Bonds2

About (2R)-2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one

(2R)-2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one (PubChem CID 95739521) has the molecular formula C16H12N4O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is (2R)-2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one
PubChem CID95739521
Molecular FormulaC16H12N4O3
Molecular Weight308.30 g/mol
Exact Mass308.09
IUPAC Name(2R)-2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one
SMILESC[C@]1(c2nc(-c3cccnc3)no2)Oc2ccccc2NC1=O
InChIInChI=1S/C16H12N4O3/c1-16(14(21)18-11-6-2-3-7-12(11)22-16)15-19-13(20-23-15)10-5-4-8-17-9-10/h2-9H,1H3,(H,18,21)/t16-/m0/s1
InChIKeyYGCRIAUKQKGRHZ-INIZCTEOSA-N
XLogP2.38
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one (CID 95739521) is (2R)-2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one is C[C@]1(c2nc(-c3cccnc3)no2)Oc2ccccc2NC1=O.
What is the InChIKey of (2R)-2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one?
The InChIKey is YGCRIAUKQKGRHZ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H12N4O3/c1-16(14(21)18-11-6-2-3-7-12(11)22-16)15-19-13(20-23-15)10-5-4-8-17-9-10/h2-9H,1H3,(H,18,21)/t16-/m0/s1.
What are the key properties of (2R)-2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one?
(2R)-2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one has a molecular weight of 308.30 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 95739521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).