(2R)-4-[3-(4-but-3-ynylpiperazin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one

C20H25N3O3 — CID 52507586

IUPAC(2R)-4-[3-(4-but-3-ynylpiperazin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
SMILESC#CCCN1CCN(C(=O)CCN2C(=O)[C@@H](C)Oc3ccccc32)CC1
InChIInChI=1S/C20H25N3O3/c1-3-4-10-21-12-14-22(15-13-21)19(24)9-11-23-17-7-5-6-8-18(17)26-16(2)20(23)25/h1,5-8,16H,4,9-15H2,2H3/t16-/m1/s1
InChIKeySTKUMDLMMHJZEV-MRXNPFEDSA-N
MW355.44 g/mol
LogP1.36
Rot. Bonds5

About (2R)-4-[3-(4-but-3-ynylpiperazin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one

(2R)-4-[3-(4-but-3-ynylpiperazin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one (PubChem CID 52507586) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (2R)-4-[3-(4-but-3-ynylpiperazin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-4-[3-(4-but-3-ynylpiperazin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
PubChem CID52507586
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(2R)-4-[3-(4-but-3-ynylpiperazin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
SMILESC#CCCN1CCN(C(=O)CCN2C(=O)[C@@H](C)Oc3ccccc32)CC1
InChIInChI=1S/C20H25N3O3/c1-3-4-10-21-12-14-22(15-13-21)19(24)9-11-23-17-7-5-6-8-18(17)26-16(2)20(23)25/h1,5-8,16H,4,9-15H2,2H3/t16-/m1/s1
InChIKeySTKUMDLMMHJZEV-MRXNPFEDSA-N
XLogP1.36
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[3-(4-but-3-ynylpiperazin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-4-[3-(4-but-3-ynylpiperazin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one (CID 52507586) is (2R)-4-[3-(4-but-3-ynylpiperazin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-4-[3-(4-but-3-ynylpiperazin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-4-[3-(4-but-3-ynylpiperazin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one is C#CCCN1CCN(C(=O)CCN2C(=O)[C@@H](C)Oc3ccccc32)CC1.
What is the InChIKey of (2R)-4-[3-(4-but-3-ynylpiperazin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is STKUMDLMMHJZEV-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-3-4-10-21-12-14-22(15-13-21)19(24)9-11-23-17-7-5-6-8-18(17)26-16(2)20(23)25/h1,5-8,16H,4,9-15H2,2H3/t16-/m1/s1.
What are the key properties of (2R)-4-[3-(4-but-3-ynylpiperazin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one?
(2R)-4-[3-(4-but-3-ynylpiperazin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 355.44 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[3-(4-but-3-ynylpiperazin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 52507586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).