trans-(1R,2R)-2-(3-chloro-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-9-yl)cyclohexan-1-ol

C14H20ClN3O2 — CID 171535545

IUPACtrans-(1R,2R)-2-(3-chloro-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-9-yl)cyclohexan-1-ol
SMILESCc1c(Cl)nnc2c1COCCN2[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C14H20ClN3O2/c1-9-10-8-20-7-6-18(14(10)17-16-13(9)15)11-4-2-3-5-12(11)19/h11-12,19H,2-8H2,1H3/t11-,12-/m1/s1
InChIKeyJSBZJZPNPQYUJM-VXGBXAGGSA-N
MW297.79 g/mol
LogP2.08
Rot. Bonds1

About trans-(1R,2R)-2-(3-chloro-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-9-yl)cyclohexan-1-ol

trans-(1R,2R)-2-(3-chloro-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-9-yl)cyclohexan-1-ol (PubChem CID 171535545) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is trans-(1R,2R)-2-(3-chloro-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-9-yl)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(3-chloro-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-9-yl)cyclohexan-1-ol
PubChem CID171535545
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Nametrans-(1R,2R)-2-(3-chloro-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-9-yl)cyclohexan-1-ol
SMILESCc1c(Cl)nnc2c1COCCN2[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C14H20ClN3O2/c1-9-10-8-20-7-6-18(14(10)17-16-13(9)15)11-4-2-3-5-12(11)19/h11-12,19H,2-8H2,1H3/t11-,12-/m1/s1
InChIKeyJSBZJZPNPQYUJM-VXGBXAGGSA-N
XLogP2.08
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(3-chloro-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-9-yl)cyclohexan-1-ol?
The IUPAC name of 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) is trans-(1R,2R)-2-(3-chloro-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-9-yl)cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-(3-chloro-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-9-yl)cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-(3-chloro-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-9-yl)cyclohexan-1-ol is Cc1c(Cl)nnc2c1COCCN2[C@@H]1CCCC[C@H]1O.
What is the InChIKey of trans-(1R,2R)-2-(3-chloro-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-9-yl)cyclohexan-1-ol?
The InChIKey is JSBZJZPNPQYUJM-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-9-10-8-20-7-6-18(14(10)17-16-13(9)15)11-4-2-3-5-12(11)19/h11-12,19H,2-8H2,1H3/t11-,12-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(3-chloro-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-9-yl)cyclohexan-1-ol?
trans-(1R,2R)-2-(3-chloro-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-9-yl)cyclohexan-1-ol has a molecular weight of 297.79 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(3-chloro-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-9-yl)cyclohexan-1-ol is sourced from PubChem (CID 171535545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).