6-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]imidazo[1,2-b]pyridazine

C21H25N5O — CID 97284140

IUPAC6-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]imidazo[1,2-b]pyridazine
SMILESc1ccc2c(c1)C[C@H](CN1CCN(c3ccc4nccn4n3)CC1)CCO2
InChIInChI=1S/C21H25N5O/c1-2-4-19-18(3-1)15-17(7-14-27-19)16-24-10-12-25(13-11-24)21-6-5-20-22-8-9-26(20)23-21/h1-6,8-9,17H,7,10-16H2/t17-/m1/s1
InChIKeyQZKWUZCIGGIKAC-QGZVFWFLSA-N
MW363.46 g/mol
LogP2.49
Rot. Bonds3

About 6-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]imidazo[1,2-b]pyridazine

6-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]imidazo[1,2-b]pyridazine (PubChem CID 97284140) has the molecular formula C21H25N5O and a molecular weight of 363.46 g/mol. Its IUPAC name is 6-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name6-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]imidazo[1,2-b]pyridazine
PubChem CID97284140
Molecular FormulaC21H25N5O
Molecular Weight363.46 g/mol
Exact Mass363.21
IUPAC Name6-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]imidazo[1,2-b]pyridazine
SMILESc1ccc2c(c1)C[C@H](CN1CCN(c3ccc4nccn4n3)CC1)CCO2
InChIInChI=1S/C21H25N5O/c1-2-4-19-18(3-1)15-17(7-14-27-19)16-24-10-12-25(13-11-24)21-6-5-20-22-8-9-26(20)23-21/h1-6,8-9,17H,7,10-16H2/t17-/m1/s1
InChIKeyQZKWUZCIGGIKAC-QGZVFWFLSA-N
XLogP2.49
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]imidazo[1,2-b]pyridazine with MolForge

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Related Compounds

6-[4-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]imidazo[1,2-b]pyridazine
CID 97284141
1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane
CID 72905849
1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-amine
CID 97269079
4-[[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-yl]methyl]morpholine
CID 97284836
1-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone
CID 97281274
3-[4-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]propanamide
CID 97273648
4,4-difluoro-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine
CID 72897669
1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
CID 72938207
1-(2-methoxyethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
CID 72854815
6-(4-phenylpiperazin-1-yl)imidazo[1,2-b]pyridazine
CID 134310574
6-(4-pyridin-2-ylpiperazin-1-yl)imidazo[1,2-b]pyridazine
CID 134310587
1-imidazo[1,2-b]pyridazin-6-ylpiperidin-4-ol
CID 131704101

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]imidazo[1,2-b]pyridazine?
The IUPAC name of 6-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]imidazo[1,2-b]pyridazine (CID 97284140) is 6-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]imidazo[1,2-b]pyridazine.
What is the SMILES notation for 6-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]imidazo[1,2-b]pyridazine?
The canonical SMILES for 6-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]imidazo[1,2-b]pyridazine is c1ccc2c(c1)C[C@H](CN1CCN(c3ccc4nccn4n3)CC1)CCO2.
What is the InChIKey of 6-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]imidazo[1,2-b]pyridazine?
The InChIKey is QZKWUZCIGGIKAC-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25N5O/c1-2-4-19-18(3-1)15-17(7-14-27-19)16-24-10-12-25(13-11-24)21-6-5-20-22-8-9-26(20)23-21/h1-6,8-9,17H,7,10-16H2/t17-/m1/s1.
What are the key properties of 6-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]imidazo[1,2-b]pyridazine?
6-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]imidazo[1,2-b]pyridazine has a molecular weight of 363.46 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 97284140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).