4-[3-(2,2-dipyridin-3-ylethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine

C25H22N4O — CID 16662666

IUPAC4-[3-(2,2-dipyridin-3-ylethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine
SMILESc1cncc(C(Cc2cccnc2N2CCOc3ccccc32)c2cccnc2)c1
InChIInChI=1S/C25H22N4O/c1-2-10-24-23(9-1)29(14-15-30-24)25-19(6-5-13-28-25)16-22(20-7-3-11-26-17-20)21-8-4-12-27-18-21/h1-13,17-18,22H,14-16H2
InChIKeyYVRHGUWYWOKDPC-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.78
Rot. Bonds5

About 4-[3-(2,2-dipyridin-3-ylethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine

4-[3-(2,2-dipyridin-3-ylethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 16662666) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-[3-(2,2-dipyridin-3-ylethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-[3-(2,2-dipyridin-3-ylethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID16662666
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC Name4-[3-(2,2-dipyridin-3-ylethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine
SMILESc1cncc(C(Cc2cccnc2N2CCOc3ccccc32)c2cccnc2)c1
InChIInChI=1S/C25H22N4O/c1-2-10-24-23(9-1)29(14-15-30-24)25-19(6-5-13-28-25)16-22(20-7-3-11-26-17-20)21-8-4-12-27-18-21/h1-13,17-18,22H,14-16H2
InChIKeyYVRHGUWYWOKDPC-UHFFFAOYSA-N
XLogP4.78
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-dipyridin-3-ylethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-[3-(2,2-dipyridin-3-ylethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine (CID 16662666) is 4-[3-(2,2-dipyridin-3-ylethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-[3-(2,2-dipyridin-3-ylethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-[3-(2,2-dipyridin-3-ylethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine is c1cncc(C(Cc2cccnc2N2CCOc3ccccc32)c2cccnc2)c1.
What is the InChIKey of 4-[3-(2,2-dipyridin-3-ylethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is YVRHGUWYWOKDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O/c1-2-10-24-23(9-1)29(14-15-30-24)25-19(6-5-13-28-25)16-22(20-7-3-11-26-17-20)21-8-4-12-27-18-21/h1-13,17-18,22H,14-16H2.
What are the key properties of 4-[3-(2,2-dipyridin-3-ylethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine?
4-[3-(2,2-dipyridin-3-ylethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 394.48 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-dipyridin-3-ylethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 16662666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).