2-[3-[(dimethylamino)methyl]phenyl]-3-(4-fluorophenyl)-N-prop-2-ynylquinoxaline-6-carboxamide

C27H23FN4O — CID 169286565

IUPAC2-[3-[(dimethylamino)methyl]phenyl]-3-(4-fluorophenyl)-N-prop-2-ynylquinoxaline-6-carboxamide
SMILESC#CCNC(=O)c1ccc2nc(-c3cccc(CN(C)C)c3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C27H23FN4O/c1-4-14-29-27(33)21-10-13-23-24(16-21)31-25(19-8-11-22(28)12-9-19)26(30-23)20-7-5-6-18(15-20)17-32(2)3/h1,5-13,15-16H,14,17H2,2-3H3,(H,29,33)
InChIKeyVXBLZVJQLOUDMP-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.53
Rot. Bonds6

About 2-[3-[(dimethylamino)methyl]phenyl]-3-(4-fluorophenyl)-N-prop-2-ynylquinoxaline-6-carboxamide

2-[3-[(dimethylamino)methyl]phenyl]-3-(4-fluorophenyl)-N-prop-2-ynylquinoxaline-6-carboxamide (PubChem CID 169286565) has the molecular formula C27H23FN4O and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[3-[(dimethylamino)methyl]phenyl]-3-(4-fluorophenyl)-N-prop-2-ynylquinoxaline-6-carboxamide.

Molecular Properties

Compound Name2-[3-[(dimethylamino)methyl]phenyl]-3-(4-fluorophenyl)-N-prop-2-ynylquinoxaline-6-carboxamide
PubChem CID169286565
Molecular FormulaC27H23FN4O
Molecular Weight438.51 g/mol
Exact Mass438.19
IUPAC Name2-[3-[(dimethylamino)methyl]phenyl]-3-(4-fluorophenyl)-N-prop-2-ynylquinoxaline-6-carboxamide
SMILESC#CCNC(=O)c1ccc2nc(-c3cccc(CN(C)C)c3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C27H23FN4O/c1-4-14-29-27(33)21-10-13-23-24(16-21)31-25(19-8-11-22(28)12-9-19)26(30-23)20-7-5-6-18(15-20)17-32(2)3/h1,5-13,15-16H,14,17H2,2-3H3,(H,29,33)
InChIKeyVXBLZVJQLOUDMP-UHFFFAOYSA-N
XLogP4.53
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(18F)fluoro-N-prop-2-ynyl(18F)benzamide
CID 87412012
[2-(4-fluorophenyl)-3-[3-(hydroxymethyl)phenyl]quinoxalin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 169286573
N-ethyl-2,3-diphenylquinoxaline-6-carboxamide
CID 5261756
3-[(dimethylamino)methyl]-N-[2-(4-fluorophenyl)-2-hydroxyethyl]benzamide
CID 111458155
2,3-diphenyl-N-propylquinoxaline-6-carboxamide
CID 3107662
N-cyclopropyl-2,3-bis(4-fluorophenyl)quinoxaline-6-carboxamide
CID 22588027
3-[3-[(dimethylamino)methyl]phenyl]benzohydrazide
CID 177345259
5-[7-(benzylcarbamoyl)-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid
CID 57410158
N-[(4-fluorophenyl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 4253499
methyl 2,3-bis(3-fluorophenyl)quinoxaline-6-carboxylate
CID 5127751
N-pentyl-2,3-diphenylquinoxaline-6-carboxamide
CID 43853055
N'-(4-methylbenzoyl)-2,3-diphenylquinoxaline-6-carbohydrazide
CID 5261928

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(dimethylamino)methyl]phenyl]-3-(4-fluorophenyl)-N-prop-2-ynylquinoxaline-6-carboxamide?
The IUPAC name of 2-[3-[(dimethylamino)methyl]phenyl]-3-(4-fluorophenyl)-N-prop-2-ynylquinoxaline-6-carboxamide (CID 169286565) is 2-[3-[(dimethylamino)methyl]phenyl]-3-(4-fluorophenyl)-N-prop-2-ynylquinoxaline-6-carboxamide.
What is the SMILES notation for 2-[3-[(dimethylamino)methyl]phenyl]-3-(4-fluorophenyl)-N-prop-2-ynylquinoxaline-6-carboxamide?
The canonical SMILES for 2-[3-[(dimethylamino)methyl]phenyl]-3-(4-fluorophenyl)-N-prop-2-ynylquinoxaline-6-carboxamide is C#CCNC(=O)c1ccc2nc(-c3cccc(CN(C)C)c3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of 2-[3-[(dimethylamino)methyl]phenyl]-3-(4-fluorophenyl)-N-prop-2-ynylquinoxaline-6-carboxamide?
The InChIKey is VXBLZVJQLOUDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O/c1-4-14-29-27(33)21-10-13-23-24(16-21)31-25(19-8-11-22(28)12-9-19)26(30-23)20-7-5-6-18(15-20)17-32(2)3/h1,5-13,15-16H,14,17H2,2-3H3,(H,29,33).
What are the key properties of 2-[3-[(dimethylamino)methyl]phenyl]-3-(4-fluorophenyl)-N-prop-2-ynylquinoxaline-6-carboxamide?
2-[3-[(dimethylamino)methyl]phenyl]-3-(4-fluorophenyl)-N-prop-2-ynylquinoxaline-6-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(dimethylamino)methyl]phenyl]-3-(4-fluorophenyl)-N-prop-2-ynylquinoxaline-6-carboxamide is sourced from PubChem (CID 169286565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).