tert-butyl 3-[[7-chloro-3-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydroquinoxalin-1-yl]methyl]azetidine-1-carboxylate

C27H28ClN3O5 — CID 166816529

IUPACtert-butyl 3-[[7-chloro-3-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydroquinoxalin-1-yl]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CN2C(=O)C(O)Nc3cc(-c4cc(O)cc5ccccc45)c(Cl)cc32)C1
InChIInChI=1S/C27H28ClN3O5/c1-27(2,3)36-26(35)30-12-15(13-30)14-31-23-11-21(28)20(10-22(23)29-24(33)25(31)34)19-9-17(32)8-16-6-4-5-7-18(16)19/h4-11,15,24,29,32-33H,12-14H2,1-3H3
InChIKeyKKCFQONDIIFOJW-UHFFFAOYSA-N
MW509.99 g/mol
LogP4.81
Rot. Bonds3

About tert-butyl 3-[[7-chloro-3-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydroquinoxalin-1-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[7-chloro-3-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydroquinoxalin-1-yl]methyl]azetidine-1-carboxylate (PubChem CID 166816529) has the molecular formula C27H28ClN3O5 and a molecular weight of 509.99 g/mol. Its IUPAC name is tert-butyl 3-[[7-chloro-3-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydroquinoxalin-1-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[7-chloro-3-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydroquinoxalin-1-yl]methyl]azetidine-1-carboxylate
PubChem CID166816529
Molecular FormulaC27H28ClN3O5
Molecular Weight509.99 g/mol
Exact Mass509.17
IUPAC Nametert-butyl 3-[[7-chloro-3-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydroquinoxalin-1-yl]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CN2C(=O)C(O)Nc3cc(-c4cc(O)cc5ccccc45)c(Cl)cc32)C1
InChIInChI=1S/C27H28ClN3O5/c1-27(2,3)36-26(35)30-12-15(13-30)14-31-23-11-21(28)20(10-22(23)29-24(33)25(31)34)19-9-17(32)8-16-6-4-5-7-18(16)19/h4-11,15,24,29,32-33H,12-14H2,1-3H3
InChIKeyKKCFQONDIIFOJW-UHFFFAOYSA-N
XLogP4.81
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.99
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[7-chloro-3-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydroquinoxalin-1-yl]methyl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[6-chloro-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-3-oxo-2-(piperazin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate
CID 146242512
tert-butyl 4-[4-(azetidin-3-ylmethyl)-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate
CID 163482639
6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one
CID 146242467
(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
[4-[6-chloro-2-(1-methylpiperidin-4-yl)-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
CID 146242332
[4-[6-chloro-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
CID 146242623
tert-butyl 3-[6-(3-hydroxynaphthalen-1-yl)-3-oxo-1H-isoindol-2-yl]azetidine-1-carboxylate
CID 134413097
tert-butyl 3-[[6-bromo-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-oxo-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate
CID 146242382
tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate
CID 126482737
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
tert-butyl 3-[(7-bromo-6-chloro-8-fluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]azetidine-1-carboxylate
CID 146242675

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[7-chloro-3-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydroquinoxalin-1-yl]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[7-chloro-3-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydroquinoxalin-1-yl]methyl]azetidine-1-carboxylate (CID 166816529) is tert-butyl 3-[[7-chloro-3-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydroquinoxalin-1-yl]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[7-chloro-3-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydroquinoxalin-1-yl]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[7-chloro-3-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydroquinoxalin-1-yl]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CN2C(=O)C(O)Nc3cc(-c4cc(O)cc5ccccc45)c(Cl)cc32)C1.
What is the InChIKey of tert-butyl 3-[[7-chloro-3-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydroquinoxalin-1-yl]methyl]azetidine-1-carboxylate?
The InChIKey is KKCFQONDIIFOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O5/c1-27(2,3)36-26(35)30-12-15(13-30)14-31-23-11-21(28)20(10-22(23)29-24(33)25(31)34)19-9-17(32)8-16-6-4-5-7-18(16)19/h4-11,15,24,29,32-33H,12-14H2,1-3H3.
What are the key properties of tert-butyl 3-[[7-chloro-3-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydroquinoxalin-1-yl]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[7-chloro-3-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydroquinoxalin-1-yl]methyl]azetidine-1-carboxylate has a molecular weight of 509.99 g/mol, XLogP of 4.81, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[7-chloro-3-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydroquinoxalin-1-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 166816529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).