(6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-3-[4-methyl-3-(2-methylpropoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine

C26H33N3O2 — CID 131636448

IUPAC(6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-3-[4-methyl-3-(2-methylpropoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(C)c(OCC(C)C)c3)n3c2CCO[C@H](C)C3)cc(C)n1
InChIInChI=1S/C26H33N3O2/c1-16(2)15-31-24-13-21(8-7-17(24)3)26-28-25(22-11-18(4)27-19(5)12-22)23-9-10-30-20(6)14-29(23)26/h7-8,11-13,16,20H,9-10,14-15H2,1-6H3/t20-/m1/s1
InChIKeyOCLIFIAIDPBICH-HXUWFJFHSA-N
MW419.57 g/mol
LogP5.53
Rot. Bonds5

About (6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-3-[4-methyl-3-(2-methylpropoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine

(6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-3-[4-methyl-3-(2-methylpropoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 131636448) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-3-[4-methyl-3-(2-methylpropoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.

Molecular Properties

Compound Name(6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-3-[4-methyl-3-(2-methylpropoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID131636448
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name(6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-3-[4-methyl-3-(2-methylpropoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(C)c(OCC(C)C)c3)n3c2CCO[C@H](C)C3)cc(C)n1
InChIInChI=1S/C26H33N3O2/c1-16(2)15-31-24-13-21(8-7-17(24)3)26-28-25(22-11-18(4)27-19(5)12-22)23-9-10-30-20(6)14-29(23)26/h7-8,11-13,16,20H,9-10,14-15H2,1-6H3/t20-/m1/s1
InChIKeyOCLIFIAIDPBICH-HXUWFJFHSA-N
XLogP5.53
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-3-[4-methyl-3-(2-methylpropoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-3-[4-methyl-3-(2-methylpropoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The IUPAC name of (6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-3-[4-methyl-3-(2-methylpropoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 131636448) is (6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-3-[4-methyl-3-(2-methylpropoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.
What is the SMILES notation for (6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-3-[4-methyl-3-(2-methylpropoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The canonical SMILES for (6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-3-[4-methyl-3-(2-methylpropoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is Cc1cc(-c2nc(-c3ccc(C)c(OCC(C)C)c3)n3c2CCO[C@H](C)C3)cc(C)n1.
What is the InChIKey of (6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-3-[4-methyl-3-(2-methylpropoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is OCLIFIAIDPBICH-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-16(2)15-31-24-13-21(8-7-17(24)3)26-28-25(22-11-18(4)27-19(5)12-22)23-9-10-30-20(6)14-29(23)26/h7-8,11-13,16,20H,9-10,14-15H2,1-6H3/t20-/m1/s1.
What are the key properties of (6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-3-[4-methyl-3-(2-methylpropoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
(6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-3-[4-methyl-3-(2-methylpropoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 419.57 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-3-[4-methyl-3-(2-methylpropoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 131636448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).