sodium 2-[6-bromo-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-1-oxophthalazin-2-yl]acetate

C18H19BrN3NaO6 — CID 162731814

IUPACsodium 2-[6-bromo-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-1-oxophthalazin-2-yl]acetate
SMILESCC(C)(C)OC(=O)N1CC(Oc2nn(CC(=O)[O-])c(=O)c3ccc(Br)cc23)C1.[Na+]
InChIInChI=1S/C18H20BrN3O6.Na/c1-18(2,3)28-17(26)21-7-11(8-21)27-15-13-6-10(19)4-5-12(13)16(25)22(20-15)9-14(23)24;/h4-6,11H,7-9H2,1-3H3,(H,23,24);/q;+1/p-1
InChIKeyVFRCRBPWXZJTAO-UHFFFAOYSA-M
MW476.26 g/mol
LogP-2.09
Rot. Bonds4

About sodium 2-[6-bromo-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-1-oxophthalazin-2-yl]acetate

sodium 2-[6-bromo-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-1-oxophthalazin-2-yl]acetate (PubChem CID 162731814) has the molecular formula C18H19BrN3NaO6 and a molecular weight of 476.26 g/mol. Its IUPAC name is sodium 2-[6-bromo-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-1-oxophthalazin-2-yl]acetate.

Molecular Properties

Compound Namesodium 2-[6-bromo-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-1-oxophthalazin-2-yl]acetate
PubChem CID162731814
Molecular FormulaC18H19BrN3NaO6
Molecular Weight476.26 g/mol
Exact Mass475.04
IUPAC Namesodium 2-[6-bromo-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-1-oxophthalazin-2-yl]acetate
SMILESCC(C)(C)OC(=O)N1CC(Oc2nn(CC(=O)[O-])c(=O)c3ccc(Br)cc23)C1.[Na+]
InChIInChI=1S/C18H20BrN3O6.Na/c1-18(2,3)28-17(26)21-7-11(8-21)27-15-13-6-10(19)4-5-12(13)16(25)22(20-15)9-14(23)24;/h4-6,11H,7-9H2,1-3H3,(H,23,24);/q;+1/p-1
InChIKeyVFRCRBPWXZJTAO-UHFFFAOYSA-M
XLogP-2.09
TPSA113.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.26
LogP ≤ 5-2.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-bromo-4-(3-methoxycyclobutyl)oxy-1-oxophthalazin-2-yl]acetic acid
CID 162731983
tert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate
CID 138985889
tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane
CID 142405797
tert-butyl 3-(4-amino-1-methylpyrazol-3-yl)oxyazetidine-1-carboxylate
CID 167237321
2-[6-bromo-4-[3-(2,2-difluoroethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide
CID 169151587
tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277
tert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 31122265
tert-butyl 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 164529534
tert-butyl 3-[(5-bromo-3-methoxyindazol-2-yl)amino]azetidine-1-carboxylate
CID 140869598
tert-butyl 3-(4-bromopyrimidin-2-yl)oxyazetidine-1-carboxylate
CID 146082239
tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-3-pyridinyl]oxy]azetidine-1-carboxylate
CID 164905364
tert-butyl 3-(1,2-benzothiazol-4-yloxy)azetidine-1-carboxylate
CID 134430205

Frequently Asked Questions

What is the IUPAC name of sodium 2-[6-bromo-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-1-oxophthalazin-2-yl]acetate?
The IUPAC name of sodium 2-[6-bromo-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-1-oxophthalazin-2-yl]acetate (CID 162731814) is sodium 2-[6-bromo-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-1-oxophthalazin-2-yl]acetate.
What is the SMILES notation for sodium 2-[6-bromo-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-1-oxophthalazin-2-yl]acetate?
The canonical SMILES for sodium 2-[6-bromo-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-1-oxophthalazin-2-yl]acetate is CC(C)(C)OC(=O)N1CC(Oc2nn(CC(=O)[O-])c(=O)c3ccc(Br)cc23)C1.[Na+].
What is the InChIKey of sodium 2-[6-bromo-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-1-oxophthalazin-2-yl]acetate?
The InChIKey is VFRCRBPWXZJTAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20BrN3O6.Na/c1-18(2,3)28-17(26)21-7-11(8-21)27-15-13-6-10(19)4-5-12(13)16(25)22(20-15)9-14(23)24;/h4-6,11H,7-9H2,1-3H3,(H,23,24);/q;+1/p-1.
What are the key properties of sodium 2-[6-bromo-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-1-oxophthalazin-2-yl]acetate?
sodium 2-[6-bromo-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-1-oxophthalazin-2-yl]acetate has a molecular weight of 476.26 g/mol, XLogP of -2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[6-bromo-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-1-oxophthalazin-2-yl]acetate is sourced from PubChem (CID 162731814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).