5-(difluoromethoxy)-2-[9-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-3-yl]phenol

C21H25F2N3O4 — CID 171535506

IUPAC5-(difluoromethoxy)-2-[9-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-3-yl]phenol
SMILESCc1c(-c2ccc(OC(F)F)cc2O)nnc2c1COCCN2[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C21H25F2N3O4/c1-12-15-11-29-9-8-26(16-4-2-3-5-17(16)27)20(15)25-24-19(12)14-7-6-13(10-18(14)28)30-21(22)23/h6-7,10,16-17,21,27-28H,2-5,8-9,11H2,1H3/t16-,17-/m1/s1
InChIKeyPKZSAKLBNNRANI-IAGOWNOFSA-N
MW421.44 g/mol
LogP3.40
Rot. Bonds4

About 5-(difluoromethoxy)-2-[9-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-3-yl]phenol

5-(difluoromethoxy)-2-[9-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-3-yl]phenol (PubChem CID 171535506) has the molecular formula C21H25F2N3O4 and a molecular weight of 421.44 g/mol. Its IUPAC name is 5-(difluoromethoxy)-2-[9-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-3-yl]phenol.

Molecular Properties

Compound Name5-(difluoromethoxy)-2-[9-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-3-yl]phenol
PubChem CID171535506
Molecular FormulaC21H25F2N3O4
Molecular Weight421.44 g/mol
Exact Mass421.18
IUPAC Name5-(difluoromethoxy)-2-[9-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-3-yl]phenol
SMILESCc1c(-c2ccc(OC(F)F)cc2O)nnc2c1COCCN2[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C21H25F2N3O4/c1-12-15-11-29-9-8-26(16-4-2-3-5-17(16)27)20(15)25-24-19(12)14-7-6-13(10-18(14)28)30-21(22)23/h6-7,10,16-17,21,27-28H,2-5,8-9,11H2,1H3/t16-,17-/m1/s1
InChIKeyPKZSAKLBNNRANI-IAGOWNOFSA-N
XLogP3.40
TPSA87.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-(difluoromethoxy)-2-[9-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-3-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-2-[9-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-3-yl]phenol?
The IUPAC name of 5-(difluoromethoxy)-2-[9-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-3-yl]phenol (CID 171535506) is 5-(difluoromethoxy)-2-[9-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-3-yl]phenol.
What is the SMILES notation for 5-(difluoromethoxy)-2-[9-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-3-yl]phenol?
The canonical SMILES for 5-(difluoromethoxy)-2-[9-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-3-yl]phenol is Cc1c(-c2ccc(OC(F)F)cc2O)nnc2c1COCCN2[C@@H]1CCCC[C@H]1O.
What is the InChIKey of 5-(difluoromethoxy)-2-[9-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-3-yl]phenol?
The InChIKey is PKZSAKLBNNRANI-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H25F2N3O4/c1-12-15-11-29-9-8-26(16-4-2-3-5-17(16)27)20(15)25-24-19(12)14-7-6-13(10-18(14)28)30-21(22)23/h6-7,10,16-17,21,27-28H,2-5,8-9,11H2,1H3/t16-,17-/m1/s1.
What are the key properties of 5-(difluoromethoxy)-2-[9-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-3-yl]phenol?
5-(difluoromethoxy)-2-[9-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-3-yl]phenol has a molecular weight of 421.44 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-2-[9-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-3-yl]phenol is sourced from PubChem (CID 171535506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).