2-methyl-4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one

C20H25N5O3 — CID 120880826

IUPAC2-methyl-4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(CCC(=O)N2CCNCC2c2nccn2C)C1=O
InChIInChI=1S/C20H25N5O3/c1-14-20(27)25(15-5-3-4-6-17(15)28-14)10-7-18(26)24-12-8-21-13-16(24)19-22-9-11-23(19)2/h3-6,9,11,14,16,21H,7-8,10,12-13H2,1-2H3
InChIKeyFEIZFBFSUCELOQ-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.10
Rot. Bonds4

About 2-methyl-4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one

2-methyl-4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one (PubChem CID 120880826) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-methyl-4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
PubChem CID120880826
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name2-methyl-4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(CCC(=O)N2CCNCC2c2nccn2C)C1=O
InChIInChI=1S/C20H25N5O3/c1-14-20(27)25(15-5-3-4-6-17(15)28-14)10-7-18(26)24-12-8-21-13-16(24)19-22-9-11-23(19)2/h3-6,9,11,14,16,21H,7-8,10,12-13H2,1-2H3
InChIKeyFEIZFBFSUCELOQ-UHFFFAOYSA-N
XLogP1.10
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one (CID 120880826) is 2-methyl-4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one is CC1Oc2ccccc2N(CCC(=O)N2CCNCC2c2nccn2C)C1=O.
What is the InChIKey of 2-methyl-4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?
The InChIKey is FEIZFBFSUCELOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-14-20(27)25(15-5-3-4-6-17(15)28-14)10-7-18(26)24-12-8-21-13-16(24)19-22-9-11-23(19)2/h3-6,9,11,14,16,21H,7-8,10,12-13H2,1-2H3.
What are the key properties of 2-methyl-4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?
2-methyl-4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one has a molecular weight of 383.45 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 120880826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).