5-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyridine-3-carboxamide

C15H12BrN3O3 — CID 9145097

IUPAC5-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyridine-3-carboxamide
SMILESC[C@@H]1Oc2ccc(NC(=O)c3cncc(Br)c3)cc2NC1=O
InChIInChI=1S/C15H12BrN3O3/c1-8-14(20)19-12-5-11(2-3-13(12)22-8)18-15(21)9-4-10(16)7-17-6-9/h2-8H,1H3,(H,18,21)(H,19,20)/t8-/m0/s1
InChIKeyLRKVOTJREAKUQZ-QMMMGPOBSA-N
MW362.18 g/mol
LogP2.82
Rot. Bonds2

About 5-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyridine-3-carboxamide

5-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyridine-3-carboxamide (PubChem CID 9145097) has the molecular formula C15H12BrN3O3 and a molecular weight of 362.18 g/mol. Its IUPAC name is 5-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyridine-3-carboxamide
PubChem CID9145097
Molecular FormulaC15H12BrN3O3
Molecular Weight362.18 g/mol
Exact Mass361.01
IUPAC Name5-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyridine-3-carboxamide
SMILESC[C@@H]1Oc2ccc(NC(=O)c3cncc(Br)c3)cc2NC1=O
InChIInChI=1S/C15H12BrN3O3/c1-8-14(20)19-12-5-11(2-3-13(12)22-8)18-15(21)9-4-10(16)7-17-6-9/h2-8H,1H3,(H,18,21)(H,19,20)/t8-/m0/s1
InChIKeyLRKVOTJREAKUQZ-QMMMGPOBSA-N
XLogP2.82
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyridine-3-carboxamide (CID 9145097) is 5-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyridine-3-carboxamide is C[C@@H]1Oc2ccc(NC(=O)c3cncc(Br)c3)cc2NC1=O.
What is the InChIKey of 5-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyridine-3-carboxamide?
The InChIKey is LRKVOTJREAKUQZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H12BrN3O3/c1-8-14(20)19-12-5-11(2-3-13(12)22-8)18-15(21)9-4-10(16)7-17-6-9/h2-8H,1H3,(H,18,21)(H,19,20)/t8-/m0/s1.
What are the key properties of 5-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyridine-3-carboxamide?
5-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyridine-3-carboxamide has a molecular weight of 362.18 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 9145097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).