5-bromo-4-[1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-7-methyl-2,3-dihydro-1,4-benzoxazine

C20H24BrN5O2 — CID 57265244

IUPAC5-bromo-4-[1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-7-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCC[C@H](COC)n1nnc2c(N3CCOc4cc(C)cc(Br)c43)nc(C)cc21
InChIInChI=1S/C20H24BrN5O2/c1-5-14(11-27-4)26-16-10-13(3)22-20(18(16)23-24-26)25-6-7-28-17-9-12(2)8-15(21)19(17)25/h8-10,14H,5-7,11H2,1-4H3/t14-/m1/s1
InChIKeySAKGKNFSWVAGJO-CQSZACIVSA-N
MW446.35 g/mol
LogP4.33
Rot. Bonds5

About 5-bromo-4-[1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-7-methyl-2,3-dihydro-1,4-benzoxazine

5-bromo-4-[1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-7-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 57265244) has the molecular formula C20H24BrN5O2 and a molecular weight of 446.35 g/mol. Its IUPAC name is 5-bromo-4-[1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-7-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name5-bromo-4-[1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-7-methyl-2,3-dihydro-1,4-benzoxazine
PubChem CID57265244
Molecular FormulaC20H24BrN5O2
Molecular Weight446.35 g/mol
Exact Mass445.11
IUPAC Name5-bromo-4-[1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-7-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCC[C@H](COC)n1nnc2c(N3CCOc4cc(C)cc(Br)c43)nc(C)cc21
InChIInChI=1S/C20H24BrN5O2/c1-5-14(11-27-4)26-16-10-13(3)22-20(18(16)23-24-26)25-6-7-28-17-9-12(2)8-15(21)19(17)25/h8-10,14H,5-7,11H2,1-4H3/t14-/m1/s1
InChIKeySAKGKNFSWVAGJO-CQSZACIVSA-N
XLogP4.33
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-7-methyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 5-bromo-4-[1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-7-methyl-2,3-dihydro-1,4-benzoxazine (CID 57265244) is 5-bromo-4-[1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-7-methyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 5-bromo-4-[1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-7-methyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 5-bromo-4-[1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-7-methyl-2,3-dihydro-1,4-benzoxazine is CC[C@H](COC)n1nnc2c(N3CCOc4cc(C)cc(Br)c43)nc(C)cc21.
What is the InChIKey of 5-bromo-4-[1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-7-methyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is SAKGKNFSWVAGJO-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24BrN5O2/c1-5-14(11-27-4)26-16-10-13(3)22-20(18(16)23-24-26)25-6-7-28-17-9-12(2)8-15(21)19(17)25/h8-10,14H,5-7,11H2,1-4H3/t14-/m1/s1.
What are the key properties of 5-bromo-4-[1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-7-methyl-2,3-dihydro-1,4-benzoxazine?
5-bromo-4-[1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-7-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 446.35 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-7-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 57265244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).