(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone

C21H22N4O2 — CID 171945581

IUPAC(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone
SMILESO=C(c1cnc2cccnn12)C1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H22N4O2/c26-21(19-11-22-20-7-4-8-23-25(19)20)16-9-17-13-27-14-18(10-16)24(17)12-15-5-2-1-3-6-15/h1-8,11,16-18H,9-10,12-14H2
InChIKeyHCCHORVHMGMBTN-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.59
Rot. Bonds4

About (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone

(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone (PubChem CID 171945581) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone.

Molecular Properties

Compound Name(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone
PubChem CID171945581
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone
SMILESO=C(c1cnc2cccnn12)C1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H22N4O2/c26-21(19-11-22-20-7-4-8-23-25(19)20)16-9-17-13-27-14-18(10-16)24(17)12-15-5-2-1-3-6-15/h1-8,11,16-18H,9-10,12-14H2
InChIKeyHCCHORVHMGMBTN-UHFFFAOYSA-N
XLogP2.59
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone?
The IUPAC name of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone (CID 171945581) is (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone.
What is the SMILES notation for (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone?
The canonical SMILES for (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone is O=C(c1cnc2cccnn12)C1CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone?
The InChIKey is HCCHORVHMGMBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-21(19-11-22-20-7-4-8-23-25(19)20)16-9-17-13-27-14-18(10-16)24(17)12-15-5-2-1-3-6-15/h1-8,11,16-18H,9-10,12-14H2.
What are the key properties of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone?
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone has a molecular weight of 362.43 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone is sourced from PubChem (CID 171945581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).