2-methyl-8-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazole

C22H22N2O3 — CID 22643288

IUPAC2-methyl-8-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazole
SMILESCc1nc2ccc3c(c2o1)OC(CN1CC=C(c2ccccc2)CC1)CO3
InChIInChI=1S/C22H22N2O3/c1-15-23-19-7-8-20-22(21(19)26-15)27-18(14-25-20)13-24-11-9-17(10-12-24)16-5-3-2-4-6-16/h2-9,18H,10-14H2,1H3
InChIKeyCTESSGVAJQBQON-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.07
Rot. Bonds3

About 2-methyl-8-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazole

2-methyl-8-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazole (PubChem CID 22643288) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-methyl-8-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazole.

Molecular Properties

Compound Name2-methyl-8-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazole
PubChem CID22643288
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name2-methyl-8-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazole
SMILESCc1nc2ccc3c(c2o1)OC(CN1CC=C(c2ccccc2)CC1)CO3
InChIInChI=1S/C22H22N2O3/c1-15-23-19-7-8-20-22(21(19)26-15)27-18(14-25-20)13-24-11-9-17(10-12-24)16-5-3-2-4-6-16/h2-9,18H,10-14H2,1H3
InChIKeyCTESSGVAJQBQON-UHFFFAOYSA-N
XLogP4.07
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazole?
The IUPAC name of 2-methyl-8-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazole (CID 22643288) is 2-methyl-8-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazole.
What is the SMILES notation for 2-methyl-8-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazole?
The canonical SMILES for 2-methyl-8-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazole is Cc1nc2ccc3c(c2o1)OC(CN1CC=C(c2ccccc2)CC1)CO3.
What is the InChIKey of 2-methyl-8-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazole?
The InChIKey is CTESSGVAJQBQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-15-23-19-7-8-20-22(21(19)26-15)27-18(14-25-20)13-24-11-9-17(10-12-24)16-5-3-2-4-6-16/h2-9,18H,10-14H2,1H3.
What are the key properties of 2-methyl-8-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazole?
2-methyl-8-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazole has a molecular weight of 362.43 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazole is sourced from PubChem (CID 22643288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).