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

C28H35N3O3 — CID 131636449

IUPAC(6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-3-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(C)c(OCC4CCOCC4)c3)n3c2CCO[C@H](C)C3)cc(C)n1
InChIInChI=1S/C28H35N3O3/c1-18-5-6-23(15-26(18)34-17-22-7-10-32-11-8-22)28-30-27(24-13-19(2)29-20(3)14-24)25-9-12-33-21(4)16-31(25)28/h5-6,13-15,21-22H,7-12,16-17H2,1-4H3/t21-/m1/s1
InChIKeyQXTBXXRRCCBCKS-OAQYLSRUSA-N
MW461.61 g/mol
LogP5.30
Rot. Bonds5

About (6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-3-[4-methyl-3-(oxan-4-ylmethoxy)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-(oxan-4-ylmethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 131636449) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is (6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-3-[4-methyl-3-(oxan-4-ylmethoxy)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-(oxan-4-ylmethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID131636449
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name(6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-3-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(C)c(OCC4CCOCC4)c3)n3c2CCO[C@H](C)C3)cc(C)n1
InChIInChI=1S/C28H35N3O3/c1-18-5-6-23(15-26(18)34-17-22-7-10-32-11-8-22)28-30-27(24-13-19(2)29-20(3)14-24)25-9-12-33-21(4)16-31(25)28/h5-6,13-15,21-22H,7-12,16-17H2,1-4H3/t21-/m1/s1
InChIKeyQXTBXXRRCCBCKS-OAQYLSRUSA-N
XLogP5.30
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-3-[4-methyl-3-(oxan-4-ylmethoxy)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-(oxan-4-ylmethoxy)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-(oxan-4-ylmethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 131636449) is (6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-3-[4-methyl-3-(oxan-4-ylmethoxy)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-(oxan-4-ylmethoxy)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-(oxan-4-ylmethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is Cc1cc(-c2nc(-c3ccc(C)c(OCC4CCOCC4)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-(oxan-4-ylmethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is QXTBXXRRCCBCKS-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-18-5-6-23(15-26(18)34-17-22-7-10-32-11-8-22)28-30-27(24-13-19(2)29-20(3)14-24)25-9-12-33-21(4)16-31(25)28/h5-6,13-15,21-22H,7-12,16-17H2,1-4H3/t21-/m1/s1.
What are the key properties of (6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-3-[4-methyl-3-(oxan-4-ylmethoxy)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-(oxan-4-ylmethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 461.61 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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-(oxan-4-ylmethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 131636449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).