3,10-bis(3,4-difluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine

C26H18F4N2O2 — CID 58422112

IUPAC3,10-bis(3,4-difluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine
SMILESFc1ccc(N2COc3cc4ccc5c(c4cc3C2)OCN(c2ccc(F)c(F)c2)C5)cc1F
InChIInChI=1S/C26H18F4N2O2/c27-21-5-3-18(9-23(21)29)31-11-16-2-1-15-8-25-17(7-20(15)26(16)34-14-31)12-32(13-33-25)19-4-6-22(28)24(30)10-19/h1-10H,11-14H2
InChIKeyVAROTYKNKUVOLW-UHFFFAOYSA-N
MW466.43 g/mol
LogP6.11
Rot. Bonds2

About 3,10-bis(3,4-difluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine

3,10-bis(3,4-difluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine (PubChem CID 58422112) has the molecular formula C26H18F4N2O2 and a molecular weight of 466.43 g/mol. Its IUPAC name is 3,10-bis(3,4-difluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine.

Molecular Properties

Compound Name3,10-bis(3,4-difluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine
PubChem CID58422112
Molecular FormulaC26H18F4N2O2
Molecular Weight466.43 g/mol
Exact Mass466.13
IUPAC Name3,10-bis(3,4-difluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine
SMILESFc1ccc(N2COc3cc4ccc5c(c4cc3C2)OCN(c2ccc(F)c(F)c2)C5)cc1F
InChIInChI=1S/C26H18F4N2O2/c27-21-5-3-18(9-23(21)29)31-11-16-2-1-15-8-25-17(7-20(15)26(16)34-14-31)12-32(13-33-25)19-4-6-22(28)24(30)10-19/h1-10H,11-14H2
InChIKeyVAROTYKNKUVOLW-UHFFFAOYSA-N
XLogP6.11
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.43
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,10-bis(3,4-difluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine?
The IUPAC name of 3,10-bis(3,4-difluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine (CID 58422112) is 3,10-bis(3,4-difluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine.
What is the SMILES notation for 3,10-bis(3,4-difluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine?
The canonical SMILES for 3,10-bis(3,4-difluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine is Fc1ccc(N2COc3cc4ccc5c(c4cc3C2)OCN(c2ccc(F)c(F)c2)C5)cc1F.
What is the InChIKey of 3,10-bis(3,4-difluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine?
The InChIKey is VAROTYKNKUVOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4N2O2/c27-21-5-3-18(9-23(21)29)31-11-16-2-1-15-8-25-17(7-20(15)26(16)34-14-31)12-32(13-33-25)19-4-6-22(28)24(30)10-19/h1-10H,11-14H2.
What are the key properties of 3,10-bis(3,4-difluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine?
3,10-bis(3,4-difluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine has a molecular weight of 466.43 g/mol, XLogP of 6.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-bis(3,4-difluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine is sourced from PubChem (CID 58422112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).