1-[2-(dimethylamino)ethyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione

C29H29FN4O4 — CID 157023702

IUPAC1-[2-(dimethylamino)ethyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione
SMILESC=CC(=O)N1CC(Cn2c(=O)c(=O)n(CCN(C)C)c3cc(-c4cc(O)cc5ccccc45)c(F)cc32)C1
InChIInChI=1S/C29H29FN4O4/c1-4-27(36)32-15-18(16-32)17-34-26-14-24(30)23(22-12-20(35)11-19-7-5-6-8-21(19)22)13-25(26)33(10-9-31(2)3)28(37)29(34)38/h4-8,11-14,18,35H,1,9-10,15-17H2,2-3H3
InChIKeyONJHPHQLSLMEJM-UHFFFAOYSA-N
MW516.57 g/mol
LogP3.03
Rot. Bonds7

About 1-[2-(dimethylamino)ethyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione

1-[2-(dimethylamino)ethyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione (PubChem CID 157023702) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione
PubChem CID157023702
Molecular FormulaC29H29FN4O4
Molecular Weight516.57 g/mol
Exact Mass516.22
IUPAC Name1-[2-(dimethylamino)ethyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione
SMILESC=CC(=O)N1CC(Cn2c(=O)c(=O)n(CCN(C)C)c3cc(-c4cc(O)cc5ccccc45)c(F)cc32)C1
InChIInChI=1S/C29H29FN4O4/c1-4-27(36)32-15-18(16-32)17-34-26-14-24(30)23(22-12-20(35)11-19-7-5-6-8-21(19)22)13-25(26)33(10-9-31(2)3)28(37)29(34)38/h4-8,11-14,18,35H,1,9-10,15-17H2,2-3H3
InChIKeyONJHPHQLSLMEJM-UHFFFAOYSA-N
XLogP3.03
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione (CID 157023702) is 1-[2-(dimethylamino)ethyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione is C=CC(=O)N1CC(Cn2c(=O)c(=O)n(CCN(C)C)c3cc(-c4cc(O)cc5ccccc45)c(F)cc32)C1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?
The InChIKey is ONJHPHQLSLMEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O4/c1-4-27(36)32-15-18(16-32)17-34-26-14-24(30)23(22-12-20(35)11-19-7-5-6-8-21(19)22)13-25(26)33(10-9-31(2)3)28(37)29(34)38/h4-8,11-14,18,35H,1,9-10,15-17H2,2-3H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?
1-[2-(dimethylamino)ethyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione has a molecular weight of 516.57 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione is sourced from PubChem (CID 157023702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).