1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione

C23H27N3O4 — CID 56562177

IUPAC1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
SMILESCOc1cccc(N2CCN(C(=O)CCC(=O)N3CCOc4ccccc43)CC2)c1
InChIInChI=1S/C23H27N3O4/c1-29-19-6-4-5-18(17-19)24-11-13-25(14-12-24)22(27)9-10-23(28)26-15-16-30-21-8-3-2-7-20(21)26/h2-8,17H,9-16H2,1H3
InChIKeyUDQMFNKYOZLWRH-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.55
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione

1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione (PubChem CID 56562177) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
PubChem CID56562177
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
SMILESCOc1cccc(N2CCN(C(=O)CCC(=O)N3CCOc4ccccc43)CC2)c1
InChIInChI=1S/C23H27N3O4/c1-29-19-6-4-5-18(17-19)24-11-13-25(14-12-24)22(27)9-10-23(28)26-15-16-30-21-8-3-2-7-20(21)26/h2-8,17H,9-16H2,1H3
InChIKeyUDQMFNKYOZLWRH-UHFFFAOYSA-N
XLogP2.55
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-(3-methoxybenzoyl)piperazin-1-yl]butane-1,4-dione
CID 56563412
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1,4-dione
CID 56560018
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110712924
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione
CID 56567469
1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
CID 56560282
4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56565913
3-(4-methoxyphenoxy)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 8001578
1-[2-[4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 56567090
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]butanamide
CID 56564447
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 78768997
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)propan-1-one
CID 32612143

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione (CID 56562177) is 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione is COc1cccc(N2CCN(C(=O)CCC(=O)N3CCOc4ccccc43)CC2)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is UDQMFNKYOZLWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-29-19-6-4-5-18(17-19)24-11-13-25(14-12-24)22(27)9-10-23(28)26-15-16-30-21-8-3-2-7-20(21)26/h2-8,17H,9-16H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione?
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 409.49 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 56562177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).