1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione

C22H26N4O3 — CID 6625658

IUPAC1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione
SMILESCC1CN(C(=O)CCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc2O1
InChIInChI=1S/C22H26N4O3/c1-17-16-26(18-6-2-3-7-19(18)29-17)22(28)10-9-21(27)25-14-12-24(13-15-25)20-8-4-5-11-23-20/h2-8,11,17H,9-10,12-16H2,1H3
InChIKeyRISWRZUZQFBYBB-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.32
Rot. Bonds4

About 1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione

1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione (PubChem CID 6625658) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione
PubChem CID6625658
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione
SMILESCC1CN(C(=O)CCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc2O1
InChIInChI=1S/C22H26N4O3/c1-17-16-26(18-6-2-3-7-19(18)29-17)22(28)10-9-21(27)25-14-12-24(13-15-25)20-8-4-5-11-23-20/h2-8,11,17H,9-10,12-16H2,1H3
InChIKeyRISWRZUZQFBYBB-UHFFFAOYSA-N
XLogP2.32
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione?
The IUPAC name of 1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione (CID 6625658) is 1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione is CC1CN(C(=O)CCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc2O1.
What is the InChIKey of 1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione?
The InChIKey is RISWRZUZQFBYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-17-16-26(18-6-2-3-7-19(18)29-17)22(28)10-9-21(27)25-14-12-24(13-15-25)20-8-4-5-11-23-20/h2-8,11,17H,9-10,12-16H2,1H3.
What are the key properties of 1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione?
1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione has a molecular weight of 394.48 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione is sourced from PubChem (CID 6625658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).