4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-(4-propan-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one

C25H29N3O5 — CID 155901650

IUPAC4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-(4-propan-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one
SMILESCOc1ccc(C(=O)CN2C(=O)COc3cc(C(=O)N4CCN(C(C)C)CC4)ccc32)cc1
InChIInChI=1S/C25H29N3O5/c1-17(2)26-10-12-27(13-11-26)25(31)19-6-9-21-23(14-19)33-16-24(30)28(21)15-22(29)18-4-7-20(32-3)8-5-18/h4-9,14,17H,10-13,15-16H2,1-3H3
InChIKeyCTFSVHRXGGDVEA-UHFFFAOYSA-N
MW451.52 g/mol
LogP2.47
Rot. Bonds6

About 4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-(4-propan-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one

4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-(4-propan-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one (PubChem CID 155901650) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-(4-propan-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-(4-propan-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one
PubChem CID155901650
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-(4-propan-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one
SMILESCOc1ccc(C(=O)CN2C(=O)COc3cc(C(=O)N4CCN(C(C)C)CC4)ccc32)cc1
InChIInChI=1S/C25H29N3O5/c1-17(2)26-10-12-27(13-11-26)25(31)19-6-9-21-23(14-19)33-16-24(30)28(21)15-22(29)18-4-7-20(32-3)8-5-18/h4-9,14,17H,10-13,15-16H2,1-3H3
InChIKeyCTFSVHRXGGDVEA-UHFFFAOYSA-N
XLogP2.47
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-(4-propan-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one with MolForge

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Related Compounds

N-(4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide
CID 46344147
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966
4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 52998609
4-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-6-(morpholine-4-carbonyl)-1,4-benzoxazin-3-one
CID 23742355
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 110349985
4-[[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 4018200
4-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 86926548
4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,4-benzoxazin-3-one
CID 118726691
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]acetamide
CID 52589597
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-phenylethanone
CID 110366218
(4-propan-2-ylpiperazin-1-yl)-[6-(1-propan-2-ylpiperidin-4-yl)oxynaphthalen-2-yl]methanone
CID 69070920
2-[4-(3-fluorobenzoyl)piperazin-1-yl]-1-(4-methoxyphenyl)ethanone
CID 1126140

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-(4-propan-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-(4-propan-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one (CID 155901650) is 4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-(4-propan-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-(4-propan-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-(4-propan-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one is COc1ccc(C(=O)CN2C(=O)COc3cc(C(=O)N4CCN(C(C)C)CC4)ccc32)cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-(4-propan-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one?
The InChIKey is CTFSVHRXGGDVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-17(2)26-10-12-27(13-11-26)25(31)19-6-9-21-23(14-19)33-16-24(30)28(21)15-22(29)18-4-7-20(32-3)8-5-18/h4-9,14,17H,10-13,15-16H2,1-3H3.
What are the key properties of 4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-(4-propan-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one?
4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-(4-propan-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one has a molecular weight of 451.52 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-(4-propan-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 155901650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).