7-nitro-2-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one

C20H22N4O4 — CID 3303352

IUPAC7-nitro-2-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2OC1CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H22N4O4/c25-20-18(28-19-14-16(24(26)27)6-7-17(19)21-20)8-9-22-10-12-23(13-11-22)15-4-2-1-3-5-15/h1-7,14,18H,8-13H2,(H,21,25)
InChIKeyLNRQVBSXDUFRDM-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.51
Rot. Bonds5

About 7-nitro-2-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one

7-nitro-2-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 3303352) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 7-nitro-2-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-nitro-2-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID3303352
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name7-nitro-2-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2OC1CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H22N4O4/c25-20-18(28-19-14-16(24(26)27)6-7-17(19)21-20)8-9-22-10-12-23(13-11-22)15-4-2-1-3-5-15/h1-7,14,18H,8-13H2,(H,21,25)
InChIKeyLNRQVBSXDUFRDM-UHFFFAOYSA-N
XLogP2.51
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-nitro-2-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-nitro-2-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one (CID 3303352) is 7-nitro-2-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-nitro-2-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-nitro-2-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one is O=C1Nc2ccc([N+](=O)[O-])cc2OC1CCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 7-nitro-2-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is LNRQVBSXDUFRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c25-20-18(28-19-14-16(24(26)27)6-7-17(19)21-20)8-9-22-10-12-23(13-11-22)15-4-2-1-3-5-15/h1-7,14,18H,8-13H2,(H,21,25).
What are the key properties of 7-nitro-2-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one?
7-nitro-2-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 382.42 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-2-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 3303352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).