2-(4-chlorophenyl)-5-(4-methyl-1,4-diazepan-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one

C28H27ClN4O2 — CID 58585218

IUPAC2-(4-chlorophenyl)-5-(4-methyl-1,4-diazepan-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one
SMILESCN1CCCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C28H27ClN4O2/c1-31-16-5-17-32(19-18-31)26-20-30-33(24-12-10-23(29)11-13-24)28(34)27(26)35-25-14-8-22(9-15-25)21-6-3-2-4-7-21/h2-4,6-15,20H,5,16-19H2,1H3
InChIKeyUBRCULGQPBBYMK-UHFFFAOYSA-N
MW487.00 g/mol
LogP5.49
Rot. Bonds5

About 2-(4-chlorophenyl)-5-(4-methyl-1,4-diazepan-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one

2-(4-chlorophenyl)-5-(4-methyl-1,4-diazepan-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one (PubChem CID 58585218) has the molecular formula C28H27ClN4O2 and a molecular weight of 487.00 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(4-methyl-1,4-diazepan-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(4-methyl-1,4-diazepan-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one
PubChem CID58585218
Molecular FormulaC28H27ClN4O2
Molecular Weight487.00 g/mol
Exact Mass486.18
IUPAC Name2-(4-chlorophenyl)-5-(4-methyl-1,4-diazepan-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one
SMILESCN1CCCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C28H27ClN4O2/c1-31-16-5-17-32(19-18-31)26-20-30-33(24-12-10-23(29)11-13-24)28(34)27(26)35-25-14-8-22(9-15-25)21-6-3-2-4-7-21/h2-4,6-15,20H,5,16-19H2,1H3
InChIKeyUBRCULGQPBBYMK-UHFFFAOYSA-N
XLogP5.49
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.00
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(4-methyl-1,4-diazepan-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5-(4-methyl-1,4-diazepan-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one (CID 58585218) is 2-(4-chlorophenyl)-5-(4-methyl-1,4-diazepan-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(4-methyl-1,4-diazepan-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-(4-methyl-1,4-diazepan-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one is CN1CCCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-5-(4-methyl-1,4-diazepan-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one?
The InChIKey is UBRCULGQPBBYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O2/c1-31-16-5-17-32(19-18-31)26-20-30-33(24-12-10-23(29)11-13-24)28(34)27(26)35-25-14-8-22(9-15-25)21-6-3-2-4-7-21/h2-4,6-15,20H,5,16-19H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-(4-methyl-1,4-diazepan-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one?
2-(4-chlorophenyl)-5-(4-methyl-1,4-diazepan-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one has a molecular weight of 487.00 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(4-methyl-1,4-diazepan-1-yl)-4-(4-phenylphenoxy)pyridazin-3-one is sourced from PubChem (CID 58585218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).