3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]propanamide

C27H31FN4O3 — CID 50815802

IUPAC3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]propanamide
SMILESC=CCn1c(=O)c(=O)n(CCC(=O)NCC2CCN(Cc3ccccc3F)CC2)c2ccccc21
InChIInChI=1S/C27H31FN4O3/c1-2-14-31-23-9-5-6-10-24(23)32(27(35)26(31)34)17-13-25(33)29-18-20-11-15-30(16-12-20)19-21-7-3-4-8-22(21)28/h2-10,20H,1,11-19H2,(H,29,33)
InChIKeyBASPVCBSDQZAQT-UHFFFAOYSA-N
MW478.57 g/mol
LogP2.91
Rot. Bonds9

About 3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]propanamide

3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]propanamide (PubChem CID 50815802) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is 3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]propanamide
PubChem CID50815802
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Name3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]propanamide
SMILESC=CCn1c(=O)c(=O)n(CCC(=O)NCC2CCN(Cc3ccccc3F)CC2)c2ccccc21
InChIInChI=1S/C27H31FN4O3/c1-2-14-31-23-9-5-6-10-24(23)32(27(35)26(31)34)17-13-25(33)29-18-20-11-15-30(16-12-20)19-21-7-3-4-8-22(21)28/h2-10,20H,1,11-19H2,(H,29,33)
InChIKeyBASPVCBSDQZAQT-UHFFFAOYSA-N
XLogP2.91
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(1-hydroxycyclopentyl)acetamide
CID 75423564
3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide
CID 50815536
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 20949297
N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(3-methyl-2-oxoquinoxalin-1-yl)propanamide
CID 46324455
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide
CID 86786241
N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide
CID 50815798
ethane;1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrate
CID 145081526
N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide
CID 51104070
1-(2,4-difluorophenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea
CID 15989563
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]thiolane-2-carboxamide
CID 71991294
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
CID 46324731
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-methyl-4-oxopyrazolo[1,5-a]quinoxaline-7-carboxamide
CID 53186556

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]propanamide?
The IUPAC name of 3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]propanamide (CID 50815802) is 3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]propanamide.
What is the SMILES notation for 3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]propanamide?
The canonical SMILES for 3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]propanamide is C=CCn1c(=O)c(=O)n(CCC(=O)NCC2CCN(Cc3ccccc3F)CC2)c2ccccc21.
What is the InChIKey of 3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]propanamide?
The InChIKey is BASPVCBSDQZAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-2-14-31-23-9-5-6-10-24(23)32(27(35)26(31)34)17-13-25(33)29-18-20-11-15-30(16-12-20)19-21-7-3-4-8-22(21)28/h2-10,20H,1,11-19H2,(H,29,33).
What are the key properties of 3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]propanamide?
3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]propanamide has a molecular weight of 478.57 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]propanamide is sourced from PubChem (CID 50815802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).