methyl 2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methylpropanoate

C27H31FN4O6 — CID 59856548

IUPACmethyl 2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)N(CC(=O)OC(C)(C)C)C(=O)Nc1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIInChI=1S/C27H31FN4O6/c1-26(2,3)38-22(33)15-32(27(4,5)24(35)37-6)25(36)29-21-14-16(11-12-19(21)28)13-20-17-9-7-8-10-18(17)23(34)31-30-20/h7-12,14H,13,15H2,1-6H3,(H,29,36)(H,31,34)
InChIKeyHHAZQKOQTIXEJB-UHFFFAOYSA-N
MW526.57 g/mol
LogP3.78
Rot. Bonds7

About methyl 2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methylpropanoate

methyl 2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methylpropanoate (PubChem CID 59856548) has the molecular formula C27H31FN4O6 and a molecular weight of 526.57 g/mol. Its IUPAC name is methyl 2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methylpropanoate
PubChem CID59856548
Molecular FormulaC27H31FN4O6
Molecular Weight526.57 g/mol
Exact Mass526.22
IUPAC Namemethyl 2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)N(CC(=O)OC(C)(C)C)C(=O)Nc1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIInChI=1S/C27H31FN4O6/c1-26(2,3)38-22(33)15-32(27(4,5)24(35)37-6)25(36)29-21-14-16(11-12-19(21)28)13-20-17-9-7-8-10-18(17)23(34)31-30-20/h7-12,14H,13,15H2,1-6H3,(H,29,36)(H,31,34)
InChIKeyHHAZQKOQTIXEJB-UHFFFAOYSA-N
XLogP3.78
TPSA130.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methylpropanoate (CID 59856548) is methyl 2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methylpropanoate is COC(=O)C(C)(C)N(CC(=O)OC(C)(C)C)C(=O)Nc1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.
What is the InChIKey of methyl 2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methylpropanoate?
The InChIKey is HHAZQKOQTIXEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O6/c1-26(2,3)38-22(33)15-32(27(4,5)24(35)37-6)25(36)29-21-14-16(11-12-19(21)28)13-20-17-9-7-8-10-18(17)23(34)31-30-20/h7-12,14H,13,15H2,1-6H3,(H,29,36)(H,31,34).
What are the key properties of methyl 2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methylpropanoate?
methyl 2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methylpropanoate has a molecular weight of 526.57 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methylpropanoate is sourced from PubChem (CID 59856548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).