2H-benzotriazol-5-yl-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone

C16H17N5O2 — CID 170507258

IUPAC2H-benzotriazol-5-yl-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
SMILESCC(C)c1nc2c(o1)CCN(C(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C16H17N5O2/c1-9(2)15-17-13-8-21(6-5-14(13)23-15)16(22)10-3-4-11-12(7-10)19-20-18-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,18,19,20)
InChIKeyXKXPSCORGKHLRJ-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.27
Rot. Bonds2

About 2H-benzotriazol-5-yl-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone

2H-benzotriazol-5-yl-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone (PubChem CID 170507258) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
PubChem CID170507258
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name2H-benzotriazol-5-yl-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
SMILESCC(C)c1nc2c(o1)CCN(C(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C16H17N5O2/c1-9(2)15-17-13-8-21(6-5-14(13)23-15)16(22)10-3-4-11-12(7-10)19-20-18-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,18,19,20)
InChIKeyXKXPSCORGKHLRJ-UHFFFAOYSA-N
XLogP2.27
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone?
The IUPAC name of 2H-benzotriazol-5-yl-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone (CID 170507258) is 2H-benzotriazol-5-yl-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone is CC(C)c1nc2c(o1)CCN(C(=O)c1ccc3n[nH]nc3c1)C2.
What is the InChIKey of 2H-benzotriazol-5-yl-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone?
The InChIKey is XKXPSCORGKHLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-9(2)15-17-13-8-21(6-5-14(13)23-15)16(22)10-3-4-11-12(7-10)19-20-18-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,18,19,20).
What are the key properties of 2H-benzotriazol-5-yl-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone?
2H-benzotriazol-5-yl-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone has a molecular weight of 311.35 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone is sourced from PubChem (CID 170507258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).