ethyl 1-[4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperidine-3-carboxylate

C24H24N2O5 — CID 4062384

IUPACethyl 1-[4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(C=C3Oc4ccccc4NC3=O)cc2)C1
InChIInChI=1S/C24H24N2O5/c1-2-30-24(29)18-6-5-13-26(15-18)23(28)17-11-9-16(10-12-17)14-21-22(27)25-19-7-3-4-8-20(19)31-21/h3-4,7-12,14,18H,2,5-6,13,15H2,1H3,(H,25,27)
InChIKeyQVSJTAZIQQJPOO-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.47
Rot. Bonds4

About ethyl 1-[4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperidine-3-carboxylate

ethyl 1-[4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperidine-3-carboxylate (PubChem CID 4062384) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is ethyl 1-[4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperidine-3-carboxylate
PubChem CID4062384
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Nameethyl 1-[4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(C=C3Oc4ccccc4NC3=O)cc2)C1
InChIInChI=1S/C24H24N2O5/c1-2-30-24(29)18-6-5-13-26(15-18)23(28)17-11-9-16(10-12-17)14-21-22(27)25-19-7-3-4-8-20(19)31-21/h3-4,7-12,14,18H,2,5-6,13,15H2,1H3,(H,25,27)
InChIKeyQVSJTAZIQQJPOO-UHFFFAOYSA-N
XLogP3.47
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-1-[4-[(E)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]piperidine-3-carboxylate
CID 98363009
ethyl (3R)-1-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carbonyl)piperidine-3-carboxylate
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ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
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ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate
CID 51925940
ethyl 1-(6-oxo-1-phenylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 91954923
ethyl (3R)-1-(4-propan-2-ylbenzoyl)piperidine-3-carboxylate
CID 2385973
ethyl 1-[4-(phenylcarbamoylamino)benzoyl]piperidine-3-carboxylate
CID 51250741
ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate
CID 670738

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperidine-3-carboxylate (CID 4062384) is ethyl 1-[4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(C=C3Oc4ccccc4NC3=O)cc2)C1.
What is the InChIKey of ethyl 1-[4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperidine-3-carboxylate?
The InChIKey is QVSJTAZIQQJPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-2-30-24(29)18-6-5-13-26(15-18)23(28)17-11-9-16(10-12-17)14-21-22(27)25-19-7-3-4-8-20(19)31-21/h3-4,7-12,14,18H,2,5-6,13,15H2,1H3,(H,25,27).
What are the key properties of ethyl 1-[4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperidine-3-carboxylate?
ethyl 1-[4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperidine-3-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 4062384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).