2-propan-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[5,4-c]azepine

C10H16N2O — CID 84657569

IUPAC2-propan-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[5,4-c]azepine
SMILESCC(C)c1nc2c(o1)CNCCC2
InChIInChI=1S/C10H16N2O/c1-7(2)10-12-8-4-3-5-11-6-9(8)13-10/h7,11H,3-6H2,1-2H3
InChIKeyPGVNDPOLEIDYGP-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.83
Rot. Bonds1

About 2-propan-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[5,4-c]azepine

2-propan-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[5,4-c]azepine (PubChem CID 84657569) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-propan-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[5,4-c]azepine.

Molecular Properties

Compound Name2-propan-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[5,4-c]azepine
PubChem CID84657569
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name2-propan-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[5,4-c]azepine
SMILESCC(C)c1nc2c(o1)CNCCC2
InChIInChI=1S/C10H16N2O/c1-7(2)10-12-8-4-3-5-11-6-9(8)13-10/h7,11H,3-6H2,1-2H3
InChIKeyPGVNDPOLEIDYGP-UHFFFAOYSA-N
XLogP1.83
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[5,4-c]azepine?
The IUPAC name of 2-propan-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[5,4-c]azepine (CID 84657569) is 2-propan-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[5,4-c]azepine.
What is the SMILES notation for 2-propan-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[5,4-c]azepine?
The canonical SMILES for 2-propan-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[5,4-c]azepine is CC(C)c1nc2c(o1)CNCCC2.
What is the InChIKey of 2-propan-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[5,4-c]azepine?
The InChIKey is PGVNDPOLEIDYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-7(2)10-12-8-4-3-5-11-6-9(8)13-10/h7,11H,3-6H2,1-2H3.
What are the key properties of 2-propan-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[5,4-c]azepine?
2-propan-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[5,4-c]azepine has a molecular weight of 180.25 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[5,4-c]azepine is sourced from PubChem (CID 84657569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).