methyl 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]acetate

C14H12BrFN2O3 — CID 170368741

IUPACmethyl 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]acetate
SMILESCOC(=O)Cn1nc([C@H]2C[C@@H]2F)c2cc(Br)ccc2c1=O
InChIInChI=1S/C14H12BrFN2O3/c1-21-12(19)6-18-14(20)8-3-2-7(15)4-9(8)13(17-18)10-5-11(10)16/h2-4,10-11H,5-6H2,1H3/t10-,11-/m0/s1
InChIKeyPRTSIBVKAQXQBD-QWRGUYRKSA-N
MW355.16 g/mol
LogP2.16
Rot. Bonds3

About methyl 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]acetate

methyl 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]acetate (PubChem CID 170368741) has the molecular formula C14H12BrFN2O3 and a molecular weight of 355.16 g/mol. Its IUPAC name is methyl 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]acetate
PubChem CID170368741
Molecular FormulaC14H12BrFN2O3
Molecular Weight355.16 g/mol
Exact Mass354.00
IUPAC Namemethyl 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]acetate
SMILESCOC(=O)Cn1nc([C@H]2C[C@@H]2F)c2cc(Br)ccc2c1=O
InChIInChI=1S/C14H12BrFN2O3/c1-21-12(19)6-18-14(20)8-3-2-7(15)4-9(8)13(17-18)10-5-11(10)16/h2-4,10-11H,5-6H2,1H3/t10-,11-/m0/s1
InChIKeyPRTSIBVKAQXQBD-QWRGUYRKSA-N
XLogP2.16
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-methylpyrimidin-2-yl)acetamide
CID 170369781
2-[6-bromo-4-[(1S,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 170368738
methyl 2-(6-bromo-4-formyl-1-oxophthalazin-2-yl)acetate
CID 162731918
2-[6-bromo-4-(3-methoxycyclobutyl)oxy-1-oxophthalazin-2-yl]acetic acid
CID 162731983
ethyl 2-[6-bromo-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-2-yl]acetate
CID 162732013
methyl 2-(4-bromo-6-cyclopropyl-5-fluoro-1-oxophthalazin-2-yl)acetate
CID 169151489
methyl 2-[4-(hydroxymethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate
CID 162731940
6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2-[(4-methoxyphenyl)methyl]phthalazin-1-one
CID 176739497
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3-methoxy-3-methylcyclobutyl)acetamide
CID 166874409
2-(6-bromo-4-cyclopropyloxy-1-oxophthalazin-2-yl)-N-(3-hydroxycyclobutyl)acetamide
CID 169151563
2-[7-bromo-4-oxo-3-(2-oxobutyl)phthalazin-1-yl]acetaldehyde
CID 170368674
ethyl 2-[4-bromo-6-(1-fluorocyclopropyl)-1-oxophthalazin-2-yl]acetate
CID 162364102

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]acetate?
The IUPAC name of methyl 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]acetate (CID 170368741) is methyl 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]acetate?
The canonical SMILES for methyl 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]acetate is COC(=O)Cn1nc([C@H]2C[C@@H]2F)c2cc(Br)ccc2c1=O.
What is the InChIKey of methyl 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]acetate?
The InChIKey is PRTSIBVKAQXQBD-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H12BrFN2O3/c1-21-12(19)6-18-14(20)8-3-2-7(15)4-9(8)13(17-18)10-5-11(10)16/h2-4,10-11H,5-6H2,1H3/t10-,11-/m0/s1.
What are the key properties of methyl 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]acetate?
methyl 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]acetate has a molecular weight of 355.16 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]acetate is sourced from PubChem (CID 170368741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).