[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone

C17H15ClN4O2 — CID 97009478

IUPAC[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
SMILESCc1nnc2ccc(C(=O)N3C[C@H](C)Oc4ccc(Cl)cc43)cn12
InChIInChI=1S/C17H15ClN4O2/c1-10-8-22(14-7-13(18)4-5-15(14)24-10)17(23)12-3-6-16-20-19-11(2)21(16)9-12/h3-7,9-10H,8H2,1-2H3/t10-/m0/s1
InChIKeyYUPFIAHDLQHCFK-JTQLQIEISA-N
MW342.79 g/mol
LogP3.12
Rot. Bonds1

About [(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone

[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone (PubChem CID 97009478) has the molecular formula C17H15ClN4O2 and a molecular weight of 342.79 g/mol. Its IUPAC name is [(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone.

Molecular Properties

Compound Name[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
PubChem CID97009478
Molecular FormulaC17H15ClN4O2
Molecular Weight342.79 g/mol
Exact Mass342.09
IUPAC Name[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
SMILESCc1nnc2ccc(C(=O)N3C[C@H](C)Oc4ccc(Cl)cc43)cn12
InChIInChI=1S/C17H15ClN4O2/c1-10-8-22(14-7-13(18)4-5-15(14)24-10)17(23)12-3-6-16-20-19-11(2)21(16)9-12/h3-7,9-10H,8H2,1-2H3/t10-/m0/s1
InChIKeyYUPFIAHDLQHCFK-JTQLQIEISA-N
XLogP3.12
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone?
The IUPAC name of [(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone (CID 97009478) is [(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone.
What is the SMILES notation for [(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone?
The canonical SMILES for [(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone is Cc1nnc2ccc(C(=O)N3C[C@H](C)Oc4ccc(Cl)cc43)cn12.
What is the InChIKey of [(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone?
The InChIKey is YUPFIAHDLQHCFK-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15ClN4O2/c1-10-8-22(14-7-13(18)4-5-15(14)24-10)17(23)12-3-6-16-20-19-11(2)21(16)9-12/h3-7,9-10H,8H2,1-2H3/t10-/m0/s1.
What are the key properties of [(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone?
[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone has a molecular weight of 342.79 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone is sourced from PubChem (CID 97009478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).