tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-6-propan-2-ylphenyl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate

C33H34ClF2N3O5 — CID 157023689

IUPACtert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-6-propan-2-ylphenyl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate
SMILESCc1cccc(C(C)C)c1-n1c(=O)c(=O)n(CC2CN(C(=O)OC(C)(C)C)C2)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c21
InChIInChI=1S/C33H34ClF2N3O5/c1-17(2)20-10-7-9-18(3)28(20)39-29-23(13-21(34)25(27(29)36)26-22(35)11-8-12-24(26)40)38(30(41)31(39)42)16-19-14-37(15-19)32(43)44-33(4,5)6/h7-13,17,19,40H,14-16H2,1-6H3
InChIKeyNAOJVZQUSIWVAX-UHFFFAOYSA-N
MW626.10 g/mol
LogP6.76
Rot. Bonds5

About tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-6-propan-2-ylphenyl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-6-propan-2-ylphenyl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate (PubChem CID 157023689) has the molecular formula C33H34ClF2N3O5 and a molecular weight of 626.10 g/mol. Its IUPAC name is tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-6-propan-2-ylphenyl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-6-propan-2-ylphenyl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate
PubChem CID157023689
Molecular FormulaC33H34ClF2N3O5
Molecular Weight626.10 g/mol
Exact Mass625.22
IUPAC Nametert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-6-propan-2-ylphenyl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate
SMILESCc1cccc(C(C)C)c1-n1c(=O)c(=O)n(CC2CN(C(=O)OC(C)(C)C)C2)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c21
InChIInChI=1S/C33H34ClF2N3O5/c1-17(2)20-10-7-9-18(3)28(20)39-29-23(13-21(34)25(27(29)36)26-22(35)11-8-12-24(26)40)38(30(41)31(39)42)16-19-14-37(15-19)32(43)44-33(4,5)6/h7-13,17,19,40H,14-16H2,1-6H3
InChIKeyNAOJVZQUSIWVAX-UHFFFAOYSA-N
XLogP6.76
TPSA93.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.10
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-6-propan-2-ylphenyl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-6-propan-2-ylphenyl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-6-propan-2-ylphenyl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate (CID 157023689) is tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-6-propan-2-ylphenyl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-6-propan-2-ylphenyl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-6-propan-2-ylphenyl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate is Cc1cccc(C(C)C)c1-n1c(=O)c(=O)n(CC2CN(C(=O)OC(C)(C)C)C2)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c21.
What is the InChIKey of tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-6-propan-2-ylphenyl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate?
The InChIKey is NAOJVZQUSIWVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClF2N3O5/c1-17(2)20-10-7-9-18(3)28(20)39-29-23(13-21(34)25(27(29)36)26-22(35)11-8-12-24(26)40)38(30(41)31(39)42)16-19-14-37(15-19)32(43)44-33(4,5)6/h7-13,17,19,40H,14-16H2,1-6H3.
What are the key properties of tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-6-propan-2-ylphenyl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-6-propan-2-ylphenyl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate has a molecular weight of 626.10 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-6-propan-2-ylphenyl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 157023689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).