[1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate

C24H23N3O6 — CID 42933616

IUPAC[1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(c2nc3ccccc3o2)CC1)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C24H23N3O6/c1-14(22(29)16-6-7-19-18(12-16)25-21(28)13-31-19)32-23(30)15-8-10-27(11-9-15)24-26-17-4-2-3-5-20(17)33-24/h2-7,12,14-15H,8-11,13H2,1H3,(H,25,28)
InChIKeyHSSQGQGNLWKDFH-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.19
Rot. Bonds5

About [1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate

[1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate (PubChem CID 42933616) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is [1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
PubChem CID42933616
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name[1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(c2nc3ccccc3o2)CC1)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C24H23N3O6/c1-14(22(29)16-6-7-19-18(12-16)25-21(28)13-31-19)32-23(30)15-8-10-27(11-9-15)24-26-17-4-2-3-5-20(17)33-24/h2-7,12,14-15H,8-11,13H2,1H3,(H,25,28)
InChIKeyHSSQGQGNLWKDFH-UHFFFAOYSA-N
XLogP3.19
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

[(2R)-3-oxobutan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 35738120
[(2R)-1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 26037244
cis-[(2S)-1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] (1S,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 124866900
cis-[(2S)-1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] (1S,2R)-2-(3-chlorophenyl)cyclopropane-1-carboxylate
CID 124857089
6-[1-[(4-methylquinazolin-2-yl)methyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 86886035
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836421
4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-1,3-dihydroquinoxalin-2-one
CID 17491566
(4-acetyl-2-methoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 16594826
[(2S)-1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 39967312
2-methylprop-2-enyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 78846667
1-(1,3-benzoxazol-2-yl)-N-(3-methylbutan-2-yl)piperidine-4-carboxamide
CID 17456772
6-[(2R)-2-(4-methylquinolin-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 27261162

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The IUPAC name of [1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate (CID 42933616) is [1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The canonical SMILES for [1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate is CC(OC(=O)C1CCN(c2nc3ccccc3o2)CC1)C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of [1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The InChIKey is HSSQGQGNLWKDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6/c1-14(22(29)16-6-7-19-18(12-16)25-21(28)13-31-19)32-23(30)15-8-10-27(11-9-15)24-26-17-4-2-3-5-20(17)33-24/h2-7,12,14-15H,8-11,13H2,1H3,(H,25,28).
What are the key properties of [1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
[1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate has a molecular weight of 449.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 42933616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).