[3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-pyridin-4-ylmorpholin-4-yl)methanone

C26H27N3O4 — CID 134805811

IUPAC[3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-pyridin-4-ylmorpholin-4-yl)methanone
SMILESCC1(COc2ccccc2)COc2ccc(C(=O)N3CCOCC3c3ccncc3)cc2N1
InChIInChI=1S/C26H27N3O4/c1-26(17-32-21-5-3-2-4-6-21)18-33-24-8-7-20(15-22(24)28-26)25(30)29-13-14-31-16-23(29)19-9-11-27-12-10-19/h2-12,15,23,28H,13-14,16-18H2,1H3
InChIKeyMEJCUQNUFFOPRS-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.94
Rot. Bonds5

About [3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-pyridin-4-ylmorpholin-4-yl)methanone

[3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-pyridin-4-ylmorpholin-4-yl)methanone (PubChem CID 134805811) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is [3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-pyridin-4-ylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name[3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-pyridin-4-ylmorpholin-4-yl)methanone
PubChem CID134805811
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name[3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-pyridin-4-ylmorpholin-4-yl)methanone
SMILESCC1(COc2ccccc2)COc2ccc(C(=O)N3CCOCC3c3ccncc3)cc2N1
InChIInChI=1S/C26H27N3O4/c1-26(17-32-21-5-3-2-4-6-21)18-33-24-8-7-20(15-22(24)28-26)25(30)29-13-14-31-16-23(29)19-9-11-27-12-10-19/h2-12,15,23,28H,13-14,16-18H2,1H3
InChIKeyMEJCUQNUFFOPRS-UHFFFAOYSA-N
XLogP3.94
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-pyridin-4-ylmorpholin-4-yl)methanone?
The IUPAC name of [3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-pyridin-4-ylmorpholin-4-yl)methanone (CID 134805811) is [3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-pyridin-4-ylmorpholin-4-yl)methanone.
What is the SMILES notation for [3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-pyridin-4-ylmorpholin-4-yl)methanone?
The canonical SMILES for [3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-pyridin-4-ylmorpholin-4-yl)methanone is CC1(COc2ccccc2)COc2ccc(C(=O)N3CCOCC3c3ccncc3)cc2N1.
What is the InChIKey of [3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-pyridin-4-ylmorpholin-4-yl)methanone?
The InChIKey is MEJCUQNUFFOPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-26(17-32-21-5-3-2-4-6-21)18-33-24-8-7-20(15-22(24)28-26)25(30)29-13-14-31-16-23(29)19-9-11-27-12-10-19/h2-12,15,23,28H,13-14,16-18H2,1H3.
What are the key properties of [3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-pyridin-4-ylmorpholin-4-yl)methanone?
[3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-pyridin-4-ylmorpholin-4-yl)methanone has a molecular weight of 445.52 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-pyridin-4-ylmorpholin-4-yl)methanone is sourced from PubChem (CID 134805811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).