3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine

C29H26N2O2 — CID 20582009

IUPAC3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine
SMILESc1ccc(N2COc3ccc(Cc4ccc5c(c4)CN(c4ccccc4)CO5)cc3C2)cc1
InChIInChI=1S/C29H26N2O2/c1-3-7-26(8-4-1)30-18-24-16-22(11-13-28(24)32-20-30)15-23-12-14-29-25(17-23)19-31(21-33-29)27-9-5-2-6-10-27/h1-14,16-17H,15,18-21H2
InChIKeyLVGAZNUUPCRHIJ-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.99
Rot. Bonds4

About 3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine

3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 20582009) has the molecular formula C29H26N2O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID20582009
Molecular FormulaC29H26N2O2
Molecular Weight434.54 g/mol
Exact Mass434.20
IUPAC Name3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine
SMILESc1ccc(N2COc3ccc(Cc4ccc5c(c4)CN(c4ccccc4)CO5)cc3C2)cc1
InChIInChI=1S/C29H26N2O2/c1-3-7-26(8-4-1)30-18-24-16-22(11-13-28(24)32-20-30)15-23-12-14-29-25(17-23)19-31(21-33-29)27-9-5-2-6-10-27/h1-14,16-17H,15,18-21H2
InChIKeyLVGAZNUUPCRHIJ-UHFFFAOYSA-N
XLogP5.99
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine (CID 20582009) is 3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine is c1ccc(N2COc3ccc(Cc4ccc5c(c4)CN(c4ccccc4)CO5)cc3C2)cc1.
What is the InChIKey of 3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is LVGAZNUUPCRHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O2/c1-3-7-26(8-4-1)30-18-24-16-22(11-13-28(24)32-20-30)15-23-12-14-29-25(17-23)19-31(21-33-29)27-9-5-2-6-10-27/h1-14,16-17H,15,18-21H2.
What are the key properties of 3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine?
3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 434.54 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 20582009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).