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

C21H24N4O5 — CID 3748675

IUPAC2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(N2CCN(CCC3Oc4cc([N+](=O)[O-])ccc4NC3=O)CC2)cc1
InChIInChI=1S/C21H24N4O5/c1-29-17-5-2-15(3-6-17)24-12-10-23(11-13-24)9-8-19-21(26)22-18-7-4-16(25(27)28)14-20(18)30-19/h2-7,14,19H,8-13H2,1H3,(H,22,26)
InChIKeyQEXFPEMHAAJAIU-UHFFFAOYSA-N
MW412.45 g/mol
LogP2.52
Rot. Bonds6

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

2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 3748675) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one
PubChem CID3748675
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(N2CCN(CCC3Oc4cc([N+](=O)[O-])ccc4NC3=O)CC2)cc1
InChIInChI=1S/C21H24N4O5/c1-29-17-5-2-15(3-6-17)24-12-10-23(11-13-24)9-8-19-21(26)22-18-7-4-16(25(27)28)14-20(18)30-19/h2-7,14,19H,8-13H2,1H3,(H,22,26)
InChIKeyQEXFPEMHAAJAIU-UHFFFAOYSA-N
XLogP2.52
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one (CID 3748675) is 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one is COc1ccc(N2CCN(CCC3Oc4cc([N+](=O)[O-])ccc4NC3=O)CC2)cc1.
What is the InChIKey of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is QEXFPEMHAAJAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-29-17-5-2-15(3-6-17)24-12-10-23(11-13-24)9-8-19-21(26)22-18-7-4-16(25(27)28)14-20(18)30-19/h2-7,14,19H,8-13H2,1H3,(H,22,26).
What are the key properties of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one?
2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 412.45 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 3748675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).