dimethyl 1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]azepine-2,3-dicarboxylate

C30H30N4O5 — CID 168648354

IUPACdimethyl 1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(-c3n[nH]c(=O)c4ccccc34)ccc2N2CCCCCC2)C=CC=C1
InChIInChI=1S/C30H30N4O5/c1-38-29(36)23-13-7-10-18-34(27(23)30(37)39-2)25-19-20(14-15-24(25)33-16-8-3-4-9-17-33)26-21-11-5-6-12-22(21)28(35)32-31-26/h5-7,10-15,18-19H,3-4,8-9,16-17H2,1-2H3,(H,32,35)
InChIKeyPYNXDMGWCYNGNY-UHFFFAOYSA-N
MW526.59 g/mol
LogP4.46
Rot. Bonds5

About dimethyl 1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648354) has the molecular formula C30H30N4O5 and a molecular weight of 526.59 g/mol. Its IUPAC name is dimethyl 1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168648354
Molecular FormulaC30H30N4O5
Molecular Weight526.59 g/mol
Exact Mass526.22
IUPAC Namedimethyl 1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(-c3n[nH]c(=O)c4ccccc34)ccc2N2CCCCCC2)C=CC=C1
InChIInChI=1S/C30H30N4O5/c1-38-29(36)23-13-7-10-18-34(27(23)30(37)39-2)25-19-20(14-15-24(25)33-16-8-3-4-9-17-33)26-21-11-5-6-12-22(21)28(35)32-31-26/h5-7,10-15,18-19H,3-4,8-9,16-17H2,1-2H3,(H,32,35)
InChIKeyPYNXDMGWCYNGNY-UHFFFAOYSA-N
XLogP4.46
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]azepine-2,3-dicarboxylate (CID 168648354) is dimethyl 1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(-c3n[nH]c(=O)c4ccccc34)ccc2N2CCCCCC2)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is PYNXDMGWCYNGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5/c1-38-29(36)23-13-7-10-18-34(27(23)30(37)39-2)25-19-20(14-15-24(25)33-16-8-3-4-9-17-33)26-21-11-5-6-12-22(21)28(35)32-31-26/h5-7,10-15,18-19H,3-4,8-9,16-17H2,1-2H3,(H,32,35).
What are the key properties of dimethyl 1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 526.59 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).