methyl 7-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carbonyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate

C27H22F3N5O5 — CID 56832627

IUPACmethyl 7-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carbonyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate
SMILESCOC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)cc3c1OCC3)CC2
InChIInChI=1S/C27H22F3N5O5/c1-39-25(38)21-20-13-34(7-8-35(20)26(31-21)27(28,29)30)24(37)18-11-14(10-15-6-9-40-22(15)18)12-19-16-4-2-3-5-17(16)23(36)33-32-19/h2-5,10-11H,6-9,12-13H2,1H3,(H,33,36)
InChIKeyQDPZQSVPDJAUMN-UHFFFAOYSA-N
MW553.50 g/mol
LogP3.11
Rot. Bonds4

About methyl 7-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carbonyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate

methyl 7-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carbonyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate (PubChem CID 56832627) has the molecular formula C27H22F3N5O5 and a molecular weight of 553.50 g/mol. Its IUPAC name is methyl 7-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carbonyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carbonyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate
PubChem CID56832627
Molecular FormulaC27H22F3N5O5
Molecular Weight553.50 g/mol
Exact Mass553.16
IUPAC Namemethyl 7-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carbonyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate
SMILESCOC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)cc3c1OCC3)CC2
InChIInChI=1S/C27H22F3N5O5/c1-39-25(38)21-20-13-34(7-8-35(20)26(31-21)27(28,29)30)24(37)18-11-14(10-15-6-9-40-22(15)18)12-19-16-4-2-3-5-17(16)23(36)33-32-19/h2-5,10-11H,6-9,12-13H2,1H3,(H,33,36)
InChIKeyQDPZQSVPDJAUMN-UHFFFAOYSA-N
XLogP3.11
TPSA119.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 7-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carbonyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carbonyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate?
The IUPAC name of methyl 7-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carbonyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate (CID 56832627) is methyl 7-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carbonyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate.
What is the SMILES notation for methyl 7-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carbonyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate?
The canonical SMILES for methyl 7-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carbonyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate is COC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)cc3c1OCC3)CC2.
What is the InChIKey of methyl 7-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carbonyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate?
The InChIKey is QDPZQSVPDJAUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O5/c1-39-25(38)21-20-13-34(7-8-35(20)26(31-21)27(28,29)30)24(37)18-11-14(10-15-6-9-40-22(15)18)12-19-16-4-2-3-5-17(16)23(36)33-32-19/h2-5,10-11H,6-9,12-13H2,1H3,(H,33,36).
What are the key properties of methyl 7-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carbonyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate?
methyl 7-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carbonyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate has a molecular weight of 553.50 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carbonyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate is sourced from PubChem (CID 56832627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).