4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4-benzoxazine

C19H22N2O — CID 70814149

IUPAC4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4-benzoxazine
SMILESC1=CC(N2CCOc3ccccc32)CC=C1C12CNCC1C2
InChIInChI=1S/C19H22N2O/c1-2-4-18-17(3-1)21(9-10-22-18)16-7-5-14(6-8-16)19-11-15(19)12-20-13-19/h1-7,15-16,20H,8-13H2
InChIKeyFGOGELKTUVKTHD-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.75
Rot. Bonds2

About 4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4-benzoxazine

4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 70814149) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is 4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4-benzoxazine
PubChem CID70814149
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4-benzoxazine
SMILESC1=CC(N2CCOc3ccccc32)CC=C1C12CNCC1C2
InChIInChI=1S/C19H22N2O/c1-2-4-18-17(3-1)21(9-10-22-18)16-7-5-14(6-8-16)19-11-15(19)12-20-13-19/h1-7,15-16,20H,8-13H2
InChIKeyFGOGELKTUVKTHD-UHFFFAOYSA-N
XLogP2.75
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4-benzoxazine (CID 70814149) is 4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4-benzoxazine is C1=CC(N2CCOc3ccccc32)CC=C1C12CNCC1C2.
What is the InChIKey of 4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is FGOGELKTUVKTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O/c1-2-4-18-17(3-1)21(9-10-22-18)16-7-5-14(6-8-16)19-11-15(19)12-20-13-19/h1-7,15-16,20H,8-13H2.
What are the key properties of 4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4-benzoxazine?
4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 294.40 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 70814149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).