5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole

C14H16ClN3O — CID 22495788

IUPAC5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole
SMILESClc1ccc2oc(N3CCN4CCC3CC4)nc2c1
InChIInChI=1S/C14H16ClN3O/c15-10-1-2-13-12(9-10)16-14(19-13)18-8-7-17-5-3-11(18)4-6-17/h1-2,9,11H,3-8H2
InChIKeyDYSMQUAVJOMJKD-UHFFFAOYSA-N
MW277.75 g/mol
LogP2.77
Rot. Bonds1

About 5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole

5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole (PubChem CID 22495788) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole
PubChem CID22495788
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole
SMILESClc1ccc2oc(N3CCN4CCC3CC4)nc2c1
InChIInChI=1S/C14H16ClN3O/c15-10-1-2-13-12(9-10)16-14(19-13)18-8-7-17-5-3-11(18)4-6-17/h1-2,9,11H,3-8H2
InChIKeyDYSMQUAVJOMJKD-UHFFFAOYSA-N
XLogP2.77
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 6103
CID 6103
CID 647818
CID 647818
CID 9794818
CID 9794818
CID 1504182
CID 1504182
CID 589769
CID 589769
CID 9903419
CID 9903419
CID 4915226
CID 4915226
CID 9795675
CID 9795675
CID 22495782
CID 22495782
CID 22495796
CID 22495796
CID 22495802
CID 22495802
CID 22495804
CID 22495804

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole (CID 22495788) is 5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole is Clc1ccc2oc(N3CCN4CCC3CC4)nc2c1.
What is the InChIKey of 5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole?
The InChIKey is DYSMQUAVJOMJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c15-10-1-2-13-12(9-10)16-14(19-13)18-8-7-17-5-3-11(18)4-6-17/h1-2,9,11H,3-8H2.
What are the key properties of 5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole?
5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole has a molecular weight of 277.75 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole is sourced from PubChem (CID 22495788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).