3-[(2R)-3-methylbutan-2-yl]-6-[2-[3-[(2R)-3-methylbutan-2-yl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine

C29H42N2O2 — CID 102436538

IUPAC3-[(2R)-3-methylbutan-2-yl]-6-[2-[3-[(2R)-3-methylbutan-2-yl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)[C@@H](C)N1COc2ccc(C(C)(C)c3ccc4c(c3)CN([C@H](C)C(C)C)CO4)cc2C1
InChIInChI=1S/C29H42N2O2/c1-19(2)21(5)30-15-23-13-25(9-11-27(23)32-17-30)29(7,8)26-10-12-28-24(14-26)16-31(18-33-28)22(6)20(3)4/h9-14,19-22H,15-18H2,1-8H3/t21-,22-/m1/s1
InChIKeyFYZQDFARCATNDC-FGZHOGPDSA-N
MW450.67 g/mol
LogP6.41
Rot. Bonds6

About 3-[(2R)-3-methylbutan-2-yl]-6-[2-[3-[(2R)-3-methylbutan-2-yl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine

3-[(2R)-3-methylbutan-2-yl]-6-[2-[3-[(2R)-3-methylbutan-2-yl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 102436538) has the molecular formula C29H42N2O2 and a molecular weight of 450.67 g/mol. Its IUPAC name is 3-[(2R)-3-methylbutan-2-yl]-6-[2-[3-[(2R)-3-methylbutan-2-yl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-[(2R)-3-methylbutan-2-yl]-6-[2-[3-[(2R)-3-methylbutan-2-yl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
PubChem CID102436538
Molecular FormulaC29H42N2O2
Molecular Weight450.67 g/mol
Exact Mass450.32
IUPAC Name3-[(2R)-3-methylbutan-2-yl]-6-[2-[3-[(2R)-3-methylbutan-2-yl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)[C@@H](C)N1COc2ccc(C(C)(C)c3ccc4c(c3)CN([C@H](C)C(C)C)CO4)cc2C1
InChIInChI=1S/C29H42N2O2/c1-19(2)21(5)30-15-23-13-25(9-11-27(23)32-17-30)29(7,8)26-10-12-28-24(14-26)16-31(18-33-28)22(6)20(3)4/h9-14,19-22H,15-18H2,1-8H3/t21-,22-/m1/s1
InChIKeyFYZQDFARCATNDC-FGZHOGPDSA-N
XLogP6.41
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.67
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(2R)-3-methylbutan-2-yl]-6-[2-[3-[(2R)-3-methylbutan-2-yl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-3-methylbutan-2-yl]-6-[2-[3-[(2R)-3-methylbutan-2-yl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-[(2R)-3-methylbutan-2-yl]-6-[2-[3-[(2R)-3-methylbutan-2-yl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine (CID 102436538) is 3-[(2R)-3-methylbutan-2-yl]-6-[2-[3-[(2R)-3-methylbutan-2-yl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-[(2R)-3-methylbutan-2-yl]-6-[2-[3-[(2R)-3-methylbutan-2-yl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-[(2R)-3-methylbutan-2-yl]-6-[2-[3-[(2R)-3-methylbutan-2-yl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine is CC(C)[C@@H](C)N1COc2ccc(C(C)(C)c3ccc4c(c3)CN([C@H](C)C(C)C)CO4)cc2C1.
What is the InChIKey of 3-[(2R)-3-methylbutan-2-yl]-6-[2-[3-[(2R)-3-methylbutan-2-yl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is FYZQDFARCATNDC-FGZHOGPDSA-N. The full InChI is InChI=1S/C29H42N2O2/c1-19(2)21(5)30-15-23-13-25(9-11-27(23)32-17-30)29(7,8)26-10-12-28-24(14-26)16-31(18-33-28)22(6)20(3)4/h9-14,19-22H,15-18H2,1-8H3/t21-,22-/m1/s1.
What are the key properties of 3-[(2R)-3-methylbutan-2-yl]-6-[2-[3-[(2R)-3-methylbutan-2-yl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
3-[(2R)-3-methylbutan-2-yl]-6-[2-[3-[(2R)-3-methylbutan-2-yl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 450.67 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-3-methylbutan-2-yl]-6-[2-[3-[(2R)-3-methylbutan-2-yl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 102436538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).