5-ethyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one

C20H22N4O2 — CID 44517752

IUPAC5-ethyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one
SMILESCCc1cccc2nc(-c3cccnc3N3CCN(C)CC3)oc(=O)c12
InChIInChI=1S/C20H22N4O2/c1-3-14-6-4-8-16-17(14)20(25)26-19(22-16)15-7-5-9-21-18(15)24-12-10-23(2)11-13-24/h4-9H,3,10-13H2,1-2H3
InChIKeySRKNVQGMLSKJLN-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.56
Rot. Bonds3

About 5-ethyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one

5-ethyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one (PubChem CID 44517752) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 5-ethyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name5-ethyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one
PubChem CID44517752
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name5-ethyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one
SMILESCCc1cccc2nc(-c3cccnc3N3CCN(C)CC3)oc(=O)c12
InChIInChI=1S/C20H22N4O2/c1-3-14-6-4-8-16-17(14)20(25)26-19(22-16)15-7-5-9-21-18(15)24-12-10-23(2)11-13-24/h4-9H,3,10-13H2,1-2H3
InChIKeySRKNVQGMLSKJLN-UHFFFAOYSA-N
XLogP2.56
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one?
The IUPAC name of 5-ethyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one (CID 44517752) is 5-ethyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 5-ethyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 5-ethyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one is CCc1cccc2nc(-c3cccnc3N3CCN(C)CC3)oc(=O)c12.
What is the InChIKey of 5-ethyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one?
The InChIKey is SRKNVQGMLSKJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-3-14-6-4-8-16-17(14)20(25)26-19(22-16)15-7-5-9-21-18(15)24-12-10-23(2)11-13-24/h4-9H,3,10-13H2,1-2H3.
What are the key properties of 5-ethyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one?
5-ethyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one has a molecular weight of 350.42 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 44517752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).