CID 89246728

C24H19BN4O4 — CID 89246728

IUPAC—
SMILES[B]c1cccc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1
InChIInChI=1S/C24H19BN4O4/c25-17-5-3-4-16(14-17)23-19-6-1-2-7-20(19)24(30)28(26-23)22-15-18(8-9-21(22)29(31)32)27-10-12-33-13-11-27/h1-9,14-15H,10-13H2
InChIKeyPQZFMMFTWSXHBQ-UHFFFAOYSA-N
MW438.25 g/mol
LogP2.59
Rot. Bonds4

About CID 89246728

CID 89246728 (PubChem CID 89246728) has the molecular formula C24H19BN4O4 and a molecular weight of 438.25 g/mol.

Molecular Properties

Compound NameCID 89246728
PubChem CID89246728
Molecular FormulaC24H19BN4O4
Molecular Weight438.25 g/mol
Exact Mass438.15
IUPAC Name—
SMILES[B]c1cccc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1
InChIInChI=1S/C24H19BN4O4/c25-17-5-3-4-16(14-17)23-19-6-1-2-7-20(19)24(30)28(26-23)22-15-18(8-9-21(22)29(31)32)27-10-12-33-13-11-27/h1-9,14-15H,10-13H2
InChIKeyPQZFMMFTWSXHBQ-UHFFFAOYSA-N
XLogP2.59
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.25
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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
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-(1-benzofuran-6-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 44512124
4-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 91355330
4-(1,3-benzoxazol-5-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 69160521
2-[5-(azepan-1-yl)-2-nitrophenyl]-4-phenylphthalazin-1-one
CID 4239392
4-(3-acetyl-5-prop-1-en-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 69162120
3-methoxy-5-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzaldehyde
CID 87717868
4-(3-ethenyl-5-pyridin-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 69160195
4-[3-bromo-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 69160169

Frequently Asked Questions

What is the IUPAC name of CID 89246728?
The IUPAC name of CID 89246728 (CID 89246728) is not available.
What is the SMILES notation for CID 89246728?
The canonical SMILES for CID 89246728 is [B]c1cccc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1.
What is the InChIKey of CID 89246728?
The InChIKey is PQZFMMFTWSXHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BN4O4/c25-17-5-3-4-16(14-17)23-19-6-1-2-7-20(19)24(30)28(26-23)22-15-18(8-9-21(22)29(31)32)27-10-12-33-13-11-27/h1-9,14-15H,10-13H2.
What are the key properties of CID 89246728?
CID 89246728 has a molecular weight of 438.25 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89246728 is sourced from PubChem (CID 89246728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).