1-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[5-[(E)-prop-1-enyl]-1,2-dihydrophosphinolin-8-yl]piperidine-4-carboxamide

C28H32N3O3P — CID 143221413

IUPAC1-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[5-[(E)-prop-1-enyl]-1,2-dihydrophosphinolin-8-yl]piperidine-4-carboxamide
SMILESC/C=C/c1ccc(NC(=O)C2CCN(CCc3ccc4c(c3)NC(=O)CO4)CC2)c2c1C=CCP2
InChIInChI=1S/C28H32N3O3P/c1-2-4-20-7-8-23(27-22(20)5-3-16-35-27)30-28(33)21-11-14-31(15-12-21)13-10-19-6-9-25-24(17-19)29-26(32)18-34-25/h2-9,17,21,35H,10-16,18H2,1H3,(H,29,32)(H,30,33)/b4-2+
InChIKeyMTELRGGZAWIZFO-DUXPYHPUSA-N
MW489.56 g/mol
LogP4.27
Rot. Bonds6

About 1-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[5-[(E)-prop-1-enyl]-1,2-dihydrophosphinolin-8-yl]piperidine-4-carboxamide

1-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[5-[(E)-prop-1-enyl]-1,2-dihydrophosphinolin-8-yl]piperidine-4-carboxamide (PubChem CID 143221413) has the molecular formula C28H32N3O3P and a molecular weight of 489.56 g/mol. Its IUPAC name is 1-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[5-[(E)-prop-1-enyl]-1,2-dihydrophosphinolin-8-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[5-[(E)-prop-1-enyl]-1,2-dihydrophosphinolin-8-yl]piperidine-4-carboxamide
PubChem CID143221413
Molecular FormulaC28H32N3O3P
Molecular Weight489.56 g/mol
Exact Mass489.22
IUPAC Name1-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[5-[(E)-prop-1-enyl]-1,2-dihydrophosphinolin-8-yl]piperidine-4-carboxamide
SMILESC/C=C/c1ccc(NC(=O)C2CCN(CCc3ccc4c(c3)NC(=O)CO4)CC2)c2c1C=CCP2
InChIInChI=1S/C28H32N3O3P/c1-2-4-20-7-8-23(27-22(20)5-3-16-35-27)30-28(33)21-11-14-31(15-12-21)13-10-19-6-9-25-24(17-19)29-26(32)18-34-25/h2-9,17,21,35H,10-16,18H2,1H3,(H,29,32)(H,30,33)/b4-2+
InChIKeyMTELRGGZAWIZFO-DUXPYHPUSA-N
XLogP4.27
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[5-[(E)-prop-1-enyl]-1,2-dihydrophosphinolin-8-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[5-[(E)-prop-1-enyl]-1,2-dihydrophosphinolin-8-yl]piperidine-4-carboxamide (CID 143221413) is 1-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[5-[(E)-prop-1-enyl]-1,2-dihydrophosphinolin-8-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[5-[(E)-prop-1-enyl]-1,2-dihydrophosphinolin-8-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[5-[(E)-prop-1-enyl]-1,2-dihydrophosphinolin-8-yl]piperidine-4-carboxamide is C/C=C/c1ccc(NC(=O)C2CCN(CCc3ccc4c(c3)NC(=O)CO4)CC2)c2c1C=CCP2.
What is the InChIKey of 1-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[5-[(E)-prop-1-enyl]-1,2-dihydrophosphinolin-8-yl]piperidine-4-carboxamide?
The InChIKey is MTELRGGZAWIZFO-DUXPYHPUSA-N. The full InChI is InChI=1S/C28H32N3O3P/c1-2-4-20-7-8-23(27-22(20)5-3-16-35-27)30-28(33)21-11-14-31(15-12-21)13-10-19-6-9-25-24(17-19)29-26(32)18-34-25/h2-9,17,21,35H,10-16,18H2,1H3,(H,29,32)(H,30,33)/b4-2+.
What are the key properties of 1-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[5-[(E)-prop-1-enyl]-1,2-dihydrophosphinolin-8-yl]piperidine-4-carboxamide?
1-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[5-[(E)-prop-1-enyl]-1,2-dihydrophosphinolin-8-yl]piperidine-4-carboxamide has a molecular weight of 489.56 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[5-[(E)-prop-1-enyl]-1,2-dihydrophosphinolin-8-yl]piperidine-4-carboxamide is sourced from PubChem (CID 143221413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).