[5-[(6R)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-(trifluoromethoxy)phenyl]methanol

C22H22F3N3O3 — CID 90355009

IUPAC[5-[(6R)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-(trifluoromethoxy)phenyl]methanol
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)c(CO)c3)n3c2CCO[C@H](C)C3)ccn1
InChIInChI=1S/C22H22F3N3O3/c1-13-9-15(5-7-26-13)20-18-6-8-30-14(2)11-28(18)21(27-20)16-3-4-19(17(10-16)12-29)31-22(23,24)25/h3-5,7,9-10,14,29H,6,8,11-12H2,1-2H3/t14-/m1/s1
InChIKeyBVODWZUKDLKFLR-CQSZACIVSA-N
MW433.43 g/mol
LogP4.27
Rot. Bonds4

About [5-[(6R)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-(trifluoromethoxy)phenyl]methanol

[5-[(6R)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-(trifluoromethoxy)phenyl]methanol (PubChem CID 90355009) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is [5-[(6R)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-(trifluoromethoxy)phenyl]methanol.

Molecular Properties

Compound Name[5-[(6R)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-(trifluoromethoxy)phenyl]methanol
PubChem CID90355009
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name[5-[(6R)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-(trifluoromethoxy)phenyl]methanol
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)c(CO)c3)n3c2CCO[C@H](C)C3)ccn1
InChIInChI=1S/C22H22F3N3O3/c1-13-9-15(5-7-26-13)20-18-6-8-30-14(2)11-28(18)21(27-20)16-3-4-19(17(10-16)12-29)31-22(23,24)25/h3-5,7,9-10,14,29H,6,8,11-12H2,1-2H3/t14-/m1/s1
InChIKeyBVODWZUKDLKFLR-CQSZACIVSA-N
XLogP4.27
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-[(6R)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-(trifluoromethoxy)phenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[(6R)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-(trifluoromethoxy)phenyl]methanol?
The IUPAC name of [5-[(6R)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-(trifluoromethoxy)phenyl]methanol (CID 90355009) is [5-[(6R)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-(trifluoromethoxy)phenyl]methanol.
What is the SMILES notation for [5-[(6R)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-(trifluoromethoxy)phenyl]methanol?
The canonical SMILES for [5-[(6R)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-(trifluoromethoxy)phenyl]methanol is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)c(CO)c3)n3c2CCO[C@H](C)C3)ccn1.
What is the InChIKey of [5-[(6R)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-(trifluoromethoxy)phenyl]methanol?
The InChIKey is BVODWZUKDLKFLR-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-13-9-15(5-7-26-13)20-18-6-8-30-14(2)11-28(18)21(27-20)16-3-4-19(17(10-16)12-29)31-22(23,24)25/h3-5,7,9-10,14,29H,6,8,11-12H2,1-2H3/t14-/m1/s1.
What are the key properties of [5-[(6R)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-(trifluoromethoxy)phenyl]methanol?
[5-[(6R)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-(trifluoromethoxy)phenyl]methanol has a molecular weight of 433.43 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(6R)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-(trifluoromethoxy)phenyl]methanol is sourced from PubChem (CID 90355009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).