N-[diethoxyphosphoryl(pyridin-4-yl)methyl]-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-amine

C22H24N2O6P2 — CID 44607044

IUPACN-[diethoxyphosphoryl(pyridin-4-yl)methyl]-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-amine
SMILESCCOP(=O)(OCC)C(NP1(=O)Oc2ccccc2-c2ccccc2O1)c1ccncc1
InChIInChI=1S/C22H24N2O6P2/c1-3-27-31(25,28-4-2)22(17-13-15-23-16-14-17)24-32(26)29-20-11-7-5-9-18(20)19-10-6-8-12-21(19)30-32/h5-16,22H,3-4H2,1-2H3,(H,24,26)
InChIKeyMAPDAAFUZWMELE-UHFFFAOYSA-N
MW474.39 g/mol
LogP6.18
Rot. Bonds8

About N-[diethoxyphosphoryl(pyridin-4-yl)methyl]-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-amine

N-[diethoxyphosphoryl(pyridin-4-yl)methyl]-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-amine (PubChem CID 44607044) has the molecular formula C22H24N2O6P2 and a molecular weight of 474.39 g/mol. Its IUPAC name is N-[diethoxyphosphoryl(pyridin-4-yl)methyl]-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-amine.

Molecular Properties

Compound NameN-[diethoxyphosphoryl(pyridin-4-yl)methyl]-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-amine
PubChem CID44607044
Molecular FormulaC22H24N2O6P2
Molecular Weight474.39 g/mol
Exact Mass474.11
IUPAC NameN-[diethoxyphosphoryl(pyridin-4-yl)methyl]-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-amine
SMILESCCOP(=O)(OCC)C(NP1(=O)Oc2ccccc2-c2ccccc2O1)c1ccncc1
InChIInChI=1S/C22H24N2O6P2/c1-3-27-31(25,28-4-2)22(17-13-15-23-16-14-17)24-32(26)29-20-11-7-5-9-18(20)19-10-6-8-12-21(19)30-32/h5-16,22H,3-4H2,1-2H3,(H,24,26)
InChIKeyMAPDAAFUZWMELE-UHFFFAOYSA-N
XLogP6.18
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.39
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[diethoxyphosphoryl(pyridin-4-yl)methyl]-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-amine?
The IUPAC name of N-[diethoxyphosphoryl(pyridin-4-yl)methyl]-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-amine (CID 44607044) is N-[diethoxyphosphoryl(pyridin-4-yl)methyl]-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-amine.
What is the SMILES notation for N-[diethoxyphosphoryl(pyridin-4-yl)methyl]-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-amine?
The canonical SMILES for N-[diethoxyphosphoryl(pyridin-4-yl)methyl]-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-amine is CCOP(=O)(OCC)C(NP1(=O)Oc2ccccc2-c2ccccc2O1)c1ccncc1.
What is the InChIKey of N-[diethoxyphosphoryl(pyridin-4-yl)methyl]-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-amine?
The InChIKey is MAPDAAFUZWMELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6P2/c1-3-27-31(25,28-4-2)22(17-13-15-23-16-14-17)24-32(26)29-20-11-7-5-9-18(20)19-10-6-8-12-21(19)30-32/h5-16,22H,3-4H2,1-2H3,(H,24,26).
What are the key properties of N-[diethoxyphosphoryl(pyridin-4-yl)methyl]-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-amine?
N-[diethoxyphosphoryl(pyridin-4-yl)methyl]-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-amine has a molecular weight of 474.39 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethoxyphosphoryl(pyridin-4-yl)methyl]-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-amine is sourced from PubChem (CID 44607044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).