trans-(1R,2R)-2-[(1-chloro-5,7,8,9-tetrahydrooxepino[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol

C14H20ClN3O2 — CID 166487603

IUPACtrans-(1R,2R)-2-[(1-chloro-5,7,8,9-tetrahydrooxepino[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Nc1nnc(Cl)c2c1COCCC2
InChIInChI=1S/C14H20ClN3O2/c15-13-9-4-3-7-20-8-10(9)14(18-17-13)16-11-5-1-2-6-12(11)19/h11-12,19H,1-8H2,(H,16,18)/t11-,12-/m1/s1
InChIKeyOAVLVNNRKINLCL-VXGBXAGGSA-N
MW297.79 g/mol
LogP2.31
Rot. Bonds2

About trans-(1R,2R)-2-[(1-chloro-5,7,8,9-tetrahydrooxepino[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol

trans-(1R,2R)-2-[(1-chloro-5,7,8,9-tetrahydrooxepino[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol (PubChem CID 166487603) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(1-chloro-5,7,8,9-tetrahydrooxepino[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(1-chloro-5,7,8,9-tetrahydrooxepino[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol
PubChem CID166487603
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Nametrans-(1R,2R)-2-[(1-chloro-5,7,8,9-tetrahydrooxepino[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Nc1nnc(Cl)c2c1COCCC2
InChIInChI=1S/C14H20ClN3O2/c15-13-9-4-3-7-20-8-10(9)14(18-17-13)16-11-5-1-2-6-12(11)19/h11-12,19H,1-8H2,(H,16,18)/t11-,12-/m1/s1
InChIKeyOAVLVNNRKINLCL-VXGBXAGGSA-N
XLogP2.31
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1R,2R)-2-[(1-chloro-5,7,8,9-tetrahydrooxepino[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol with MolForge

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Related Compounds

cis-(1S,2R)-2-[(4-chloro-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl)amino]cyclohexan-1-ol
CID 166487576
trans-(1R,2R)-2-[(1-chloro-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol
CID 166487594
trans-(1R,2R)-2-[(4-chloro-5,6,8,9-tetrahydrooxepino[4,5-d]pyridazin-1-yl)amino]cyclohexan-1-ol
CID 166487599
cis-(1S,2R)-2-[(1-chloro-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol
CID 166487605
trans-(1R,2R)-2-[(1-amino-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol
CID 166487606
trans-(1R,2R)-2-N-(4-chloro-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl)cyclohexane-1,2-diamine
CID 166487609
cis-(1S,3R)-3-[(4-chloro-5,7-dihydrofuro[3,4-d]pyridazin-1-yl)amino]cyclohexan-1-ol
CID 166487635
trans-(1R,2R)-2-[(4-chloro-5,7,8,9-tetrahydrooxepino[3,4-d]pyridazin-1-yl)amino]cyclohexan-1-ol
CID 166487647
trans-(1R,2R)-2-[(4-chloro-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl)amino]cyclohexan-1-ol
CID 166487665
3-[(4-chloro-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl)amino]-1-methylcyclobutan-1-ol
CID 167137806
3-[(1-chloro-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl)amino]-1-methylcyclobutan-1-ol
CID 167137807
trans-(1R,2R)-2-(3-chloro-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-9-yl)cyclohexan-1-ol
CID 171535545

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(1-chloro-5,7,8,9-tetrahydrooxepino[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[(1-chloro-5,7,8,9-tetrahydrooxepino[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol (CID 166487603) is trans-(1R,2R)-2-[(1-chloro-5,7,8,9-tetrahydrooxepino[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[(1-chloro-5,7,8,9-tetrahydrooxepino[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[(1-chloro-5,7,8,9-tetrahydrooxepino[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol is O[C@@H]1CCCC[C@H]1Nc1nnc(Cl)c2c1COCCC2.
What is the InChIKey of trans-(1R,2R)-2-[(1-chloro-5,7,8,9-tetrahydrooxepino[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol?
The InChIKey is OAVLVNNRKINLCL-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c15-13-9-4-3-7-20-8-10(9)14(18-17-13)16-11-5-1-2-6-12(11)19/h11-12,19H,1-8H2,(H,16,18)/t11-,12-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(1-chloro-5,7,8,9-tetrahydrooxepino[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol?
trans-(1R,2R)-2-[(1-chloro-5,7,8,9-tetrahydrooxepino[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol has a molecular weight of 297.79 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(1-chloro-5,7,8,9-tetrahydrooxepino[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol is sourced from PubChem (CID 166487603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).