2-[5-(azepan-1-yl)-2-nitrophenyl]-4-phenylphthalazin-1-one

C26H24N4O3 — CID 4239392

IUPAC2-[5-(azepan-1-yl)-2-nitrophenyl]-4-phenylphthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccccc2)nn1-c1cc(N2CCCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C26H24N4O3/c31-26-22-13-7-6-12-21(22)25(19-10-4-3-5-11-19)27-29(26)24-18-20(14-15-23(24)30(32)33)28-16-8-1-2-9-17-28/h3-7,10-15,18H,1-2,8-9,16-17H2
InChIKeyTYUJDINLOHLHQB-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.34
Rot. Bonds4

About 2-[5-(azepan-1-yl)-2-nitrophenyl]-4-phenylphthalazin-1-one

2-[5-(azepan-1-yl)-2-nitrophenyl]-4-phenylphthalazin-1-one (PubChem CID 4239392) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[5-(azepan-1-yl)-2-nitrophenyl]-4-phenylphthalazin-1-one.

Molecular Properties

Compound Name2-[5-(azepan-1-yl)-2-nitrophenyl]-4-phenylphthalazin-1-one
PubChem CID4239392
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name2-[5-(azepan-1-yl)-2-nitrophenyl]-4-phenylphthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccccc2)nn1-c1cc(N2CCCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C26H24N4O3/c31-26-22-13-7-6-12-21(22)25(19-10-4-3-5-11-19)27-29(26)24-18-20(14-15-23(24)30(32)33)28-16-8-1-2-9-17-28/h3-7,10-15,18H,1-2,8-9,16-17H2
InChIKeyTYUJDINLOHLHQB-UHFFFAOYSA-N
XLogP5.34
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-morpholin-4-yl-2-nitrophenyl)-4-phenylphthalazin-1-one
CID 2901797
1-[4-nitro-3-(1-oxo-4-phenylphthalazin-2-yl)phenyl]piperidine-4-carboxylic acid
CID 69161505
2-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-phenylphthalazin-1-one
CID 3400985
2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one
CID 3986138
CID 89246728
CID 89246728
4-(1-benzofuran-6-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 44512124
N'-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzenecarboximidamide
CID 44512179
N,N-dimethyl-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide
CID 69162047
N-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide
CID 87717921
4-(3,4-dimethylphenyl)-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one
CID 2888161
4-(1,3-benzoxazol-5-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 69160521
4-(4-chlorophenyl)-2-[5-[4-(2-methylbenzoyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one
CID 3971077

Frequently Asked Questions

What is the IUPAC name of 2-[5-(azepan-1-yl)-2-nitrophenyl]-4-phenylphthalazin-1-one?
The IUPAC name of 2-[5-(azepan-1-yl)-2-nitrophenyl]-4-phenylphthalazin-1-one (CID 4239392) is 2-[5-(azepan-1-yl)-2-nitrophenyl]-4-phenylphthalazin-1-one.
What is the SMILES notation for 2-[5-(azepan-1-yl)-2-nitrophenyl]-4-phenylphthalazin-1-one?
The canonical SMILES for 2-[5-(azepan-1-yl)-2-nitrophenyl]-4-phenylphthalazin-1-one is O=c1c2ccccc2c(-c2ccccc2)nn1-c1cc(N2CCCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[5-(azepan-1-yl)-2-nitrophenyl]-4-phenylphthalazin-1-one?
The InChIKey is TYUJDINLOHLHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c31-26-22-13-7-6-12-21(22)25(19-10-4-3-5-11-19)27-29(26)24-18-20(14-15-23(24)30(32)33)28-16-8-1-2-9-17-28/h3-7,10-15,18H,1-2,8-9,16-17H2.
What are the key properties of 2-[5-(azepan-1-yl)-2-nitrophenyl]-4-phenylphthalazin-1-one?
2-[5-(azepan-1-yl)-2-nitrophenyl]-4-phenylphthalazin-1-one has a molecular weight of 440.50 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azepan-1-yl)-2-nitrophenyl]-4-phenylphthalazin-1-one is sourced from PubChem (CID 4239392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).