3-tert-butyl-7,8,9,10-tetrahydro-6H-[1,2]oxazolo[4,5-i][3]benzazepine

C15H20N2O — CID 176741829

IUPAC3-tert-butyl-7,8,9,10-tetrahydro-6H-[1,2]oxazolo[4,5-i][3]benzazepine
SMILESCC(C)(C)c1noc2c3c(ccc12)CCNCC3
InChIInChI=1S/C15H20N2O/c1-15(2,3)14-12-5-4-10-6-8-16-9-7-11(10)13(12)18-17-14/h4-5,16H,6-9H2,1-3H3
InChIKeyNVWQGYTWNTZDJN-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.81
Rot. Bonds

About 3-tert-butyl-7,8,9,10-tetrahydro-6H-[1,2]oxazolo[4,5-i][3]benzazepine

3-tert-butyl-7,8,9,10-tetrahydro-6H-[1,2]oxazolo[4,5-i][3]benzazepine (PubChem CID 176741829) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-tert-butyl-7,8,9,10-tetrahydro-6H-[1,2]oxazolo[4,5-i][3]benzazepine.

Molecular Properties

Compound Name3-tert-butyl-7,8,9,10-tetrahydro-6H-[1,2]oxazolo[4,5-i][3]benzazepine
PubChem CID176741829
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3-tert-butyl-7,8,9,10-tetrahydro-6H-[1,2]oxazolo[4,5-i][3]benzazepine
SMILESCC(C)(C)c1noc2c3c(ccc12)CCNCC3
InChIInChI=1S/C15H20N2O/c1-15(2,3)14-12-5-4-10-6-8-16-9-7-11(10)13(12)18-17-14/h4-5,16H,6-9H2,1-3H3
InChIKeyNVWQGYTWNTZDJN-UHFFFAOYSA-N
XLogP2.81
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7,8,9,10-tetrahydro-6H-[1,2]oxazolo[4,5-i][3]benzazepine?
The IUPAC name of 3-tert-butyl-7,8,9,10-tetrahydro-6H-[1,2]oxazolo[4,5-i][3]benzazepine (CID 176741829) is 3-tert-butyl-7,8,9,10-tetrahydro-6H-[1,2]oxazolo[4,5-i][3]benzazepine.
What is the SMILES notation for 3-tert-butyl-7,8,9,10-tetrahydro-6H-[1,2]oxazolo[4,5-i][3]benzazepine?
The canonical SMILES for 3-tert-butyl-7,8,9,10-tetrahydro-6H-[1,2]oxazolo[4,5-i][3]benzazepine is CC(C)(C)c1noc2c3c(ccc12)CCNCC3.
What is the InChIKey of 3-tert-butyl-7,8,9,10-tetrahydro-6H-[1,2]oxazolo[4,5-i][3]benzazepine?
The InChIKey is NVWQGYTWNTZDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-15(2,3)14-12-5-4-10-6-8-16-9-7-11(10)13(12)18-17-14/h4-5,16H,6-9H2,1-3H3.
What are the key properties of 3-tert-butyl-7,8,9,10-tetrahydro-6H-[1,2]oxazolo[4,5-i][3]benzazepine?
3-tert-butyl-7,8,9,10-tetrahydro-6H-[1,2]oxazolo[4,5-i][3]benzazepine has a molecular weight of 244.34 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7,8,9,10-tetrahydro-6H-[1,2]oxazolo[4,5-i][3]benzazepine is sourced from PubChem (CID 176741829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).