6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione

C25H19ClFN3O4 — CID 166816496

IUPAC6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione
SMILESC=CC(=O)N1CC(Cn2c(=O)c(=O)[nH]c3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc32)C1
InChIInChI=1S/C25H19ClFN3O4/c1-2-20(32)29-10-13(11-29)12-30-19-9-18(26)21(22(27)23(19)28-24(33)25(30)34)17-8-15(31)7-14-5-3-4-6-16(14)17/h2-9,13,31H,1,10-12H2,(H,28,33)
InChIKeyYDKLZLMQOVLPCU-UHFFFAOYSA-N
MW479.90 g/mol
LogP3.65
Rot. Bonds4

About 6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione

6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione (PubChem CID 166816496) has the molecular formula C25H19ClFN3O4 and a molecular weight of 479.90 g/mol. Its IUPAC name is 6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione
PubChem CID166816496
Molecular FormulaC25H19ClFN3O4
Molecular Weight479.90 g/mol
Exact Mass479.10
IUPAC Name6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione
SMILESC=CC(=O)N1CC(Cn2c(=O)c(=O)[nH]c3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc32)C1
InChIInChI=1S/C25H19ClFN3O4/c1-2-20(32)29-10-13(11-29)12-30-19-9-18(26)21(22(27)23(19)28-24(33)25(30)34)17-8-15(31)7-14-5-3-4-6-16(14)17/h2-9,13,31H,1,10-12H2,(H,28,33)
InChIKeyYDKLZLMQOVLPCU-UHFFFAOYSA-N
XLogP3.65
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.90
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-morpholin-4-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione
CID 166816491
7-chloro-3-[3-(dimethylamino)propoxy]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one
CID 166817709
2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)benzenecarbothioamide
CID 167076127
7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one
CID 166817715
tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2,3-dioxo-4H-quinoxalin-1-yl]methyl]azetidine-1-carboxylate
CID 157023716
1-[(2S)-4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 147204301
3-[[7-chloro-4-[2-(dimethylamino)ethyl]-6-(3-hydroxynaphthalen-1-yl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylic acid
CID 175334385
1-[4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-3-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 142388240
1-[(3R)-3-[[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 135148882
(2S)-6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one
CID 163521790
1-[4-[8-chloro-6-fluoro-4,7-bis(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 160803631
1-[(2R)-4-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one
CID 135165523

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione?
The IUPAC name of 6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione (CID 166816496) is 6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione?
The canonical SMILES for 6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione is C=CC(=O)N1CC(Cn2c(=O)c(=O)[nH]c3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc32)C1.
What is the InChIKey of 6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione?
The InChIKey is YDKLZLMQOVLPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN3O4/c1-2-20(32)29-10-13(11-29)12-30-19-9-18(26)21(22(27)23(19)28-24(33)25(30)34)17-8-15(31)7-14-5-3-4-6-16(14)17/h2-9,13,31H,1,10-12H2,(H,28,33).
What are the key properties of 6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione?
6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione has a molecular weight of 479.90 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 166816496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).