tert-butyl 3-[[7-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate

C33H37FN4O5 — CID 157023648

IUPACtert-butyl 3-[[7-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate
SMILESCN1CCC[C@H]1Cn1c(=O)c(=O)n(CC2CN(C(=O)OC(C)(C)C)C2)c2cc(F)c(-c3cc(O)cc4ccccc34)cc21
InChIInChI=1S/C33H37FN4O5/c1-33(2,3)43-32(42)36-16-20(17-36)18-37-29-15-27(34)26(25-13-23(39)12-21-8-5-6-10-24(21)25)14-28(29)38(31(41)30(37)40)19-22-9-7-11-35(22)4/h5-6,8,10,12-15,20,22,39H,7,9,11,16-19H2,1-4H3/t22-/m0/s1
InChIKeyNJEWWJHQDBPBRT-QFIPXVFZSA-N
MW588.68 g/mol
LogP4.79
Rot. Bonds5

About tert-butyl 3-[[7-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[7-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate (PubChem CID 157023648) has the molecular formula C33H37FN4O5 and a molecular weight of 588.68 g/mol. Its IUPAC name is tert-butyl 3-[[7-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[7-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate
PubChem CID157023648
Molecular FormulaC33H37FN4O5
Molecular Weight588.68 g/mol
Exact Mass588.27
IUPAC Nametert-butyl 3-[[7-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate
SMILESCN1CCC[C@H]1Cn1c(=O)c(=O)n(CC2CN(C(=O)OC(C)(C)C)C2)c2cc(F)c(-c3cc(O)cc4ccccc34)cc21
InChIInChI=1S/C33H37FN4O5/c1-33(2,3)43-32(42)36-16-20(17-36)18-37-29-15-27(34)26(25-13-23(39)12-21-8-5-6-10-24(21)25)14-28(29)38(31(41)30(37)40)19-22-9-7-11-35(22)4/h5-6,8,10,12-15,20,22,39H,7,9,11,16-19H2,1-4H3/t22-/m0/s1
InChIKeyNJEWWJHQDBPBRT-QFIPXVFZSA-N
XLogP4.79
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.68
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[7-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[7-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate (CID 157023648) is tert-butyl 3-[[7-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[7-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[7-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate is CN1CCC[C@H]1Cn1c(=O)c(=O)n(CC2CN(C(=O)OC(C)(C)C)C2)c2cc(F)c(-c3cc(O)cc4ccccc34)cc21.
What is the InChIKey of tert-butyl 3-[[7-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate?
The InChIKey is NJEWWJHQDBPBRT-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H37FN4O5/c1-33(2,3)43-32(42)36-16-20(17-36)18-37-29-15-27(34)26(25-13-23(39)12-21-8-5-6-10-24(21)25)14-28(29)38(31(41)30(37)40)19-22-9-7-11-35(22)4/h5-6,8,10,12-15,20,22,39H,7,9,11,16-19H2,1-4H3/t22-/m0/s1.
What are the key properties of tert-butyl 3-[[7-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[7-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate has a molecular weight of 588.68 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[7-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 157023648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).