7-isocyano-4-(2-methyldibenzofuran-4-yl)quinazoline

C22H13N3O — CID 157423361

IUPAC7-isocyano-4-(2-methyldibenzofuran-4-yl)quinazoline
SMILES[C-]#[N+]c1ccc2c(-c3cc(C)cc4c3oc3ccccc34)ncnc2c1
InChIInChI=1S/C22H13N3O/c1-13-9-17-15-5-3-4-6-20(15)26-22(17)18(10-13)21-16-8-7-14(23-2)11-19(16)24-12-25-21/h3-12H,1H3
InChIKeyXAOPKALOPVKJIR-UHFFFAOYSA-N
MW335.37 g/mol
LogP6.06
Rot. Bonds1

About 7-isocyano-4-(2-methyldibenzofuran-4-yl)quinazoline

7-isocyano-4-(2-methyldibenzofuran-4-yl)quinazoline (PubChem CID 157423361) has the molecular formula C22H13N3O and a molecular weight of 335.37 g/mol. Its IUPAC name is 7-isocyano-4-(2-methyldibenzofuran-4-yl)quinazoline.

Molecular Properties

Compound Name7-isocyano-4-(2-methyldibenzofuran-4-yl)quinazoline
PubChem CID157423361
Molecular FormulaC22H13N3O
Molecular Weight335.37 g/mol
Exact Mass335.11
IUPAC Name7-isocyano-4-(2-methyldibenzofuran-4-yl)quinazoline
SMILES[C-]#[N+]c1ccc2c(-c3cc(C)cc4c3oc3ccccc34)ncnc2c1
InChIInChI=1S/C22H13N3O/c1-13-9-17-15-5-3-4-6-20(15)26-22(17)18(10-13)21-16-8-7-14(23-2)11-19(16)24-12-25-21/h3-12H,1H3
InChIKeyXAOPKALOPVKJIR-UHFFFAOYSA-N
XLogP6.06
TPSA43.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.37
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

6-(2,2-dimethylpropyl)-7-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline
CID 170683685
5-fluoro-1-(2-methyldibenzofuran-4-yl)-4-propan-2-ylisoquinoline
CID 170683645
7-fluoro-1-(2-methyldibenzofuran-4-yl)-5-propan-2-ylisoquinoline
CID 170683675
4-(4-iodophenyl)-2-methyldibenzofuran
CID 161298948
4-dibenzofuran-4-yl-6-methylbenzo[h]quinazoline
CID 162692391
4-cyclohexyl-7-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline
CID 170683606
3,4-dideuterio-6,6,8,8-tetramethyl-1-(2-methyldibenzofuran-4-yl)-7H-cyclopenta[g]isoquinoline
CID 176812433
trimethyl-[4-(2-methyldibenzothiophen-4-yl)quinazolin-7-yl]silane
CID 157228108
5-cyclohexyl-4-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline
CID 170683640
2-methyldibenzofuran-4-carboxylic acid
CID 167268287
(4-dibenzofuran-4-yl-8,10-dimethylbenzo[h]quinazolin-9-yl)-trimethylsilane
CID 162692418
2-[4-(2-methyldibenzofuran-4-yl)phenyl]-4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 176757249

Frequently Asked Questions

What is the IUPAC name of 7-isocyano-4-(2-methyldibenzofuran-4-yl)quinazoline?
The IUPAC name of 7-isocyano-4-(2-methyldibenzofuran-4-yl)quinazoline (CID 157423361) is 7-isocyano-4-(2-methyldibenzofuran-4-yl)quinazoline.
What is the SMILES notation for 7-isocyano-4-(2-methyldibenzofuran-4-yl)quinazoline?
The canonical SMILES for 7-isocyano-4-(2-methyldibenzofuran-4-yl)quinazoline is [C-]#[N+]c1ccc2c(-c3cc(C)cc4c3oc3ccccc34)ncnc2c1.
What is the InChIKey of 7-isocyano-4-(2-methyldibenzofuran-4-yl)quinazoline?
The InChIKey is XAOPKALOPVKJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3O/c1-13-9-17-15-5-3-4-6-20(15)26-22(17)18(10-13)21-16-8-7-14(23-2)11-19(16)24-12-25-21/h3-12H,1H3.
What are the key properties of 7-isocyano-4-(2-methyldibenzofuran-4-yl)quinazoline?
7-isocyano-4-(2-methyldibenzofuran-4-yl)quinazoline has a molecular weight of 335.37 g/mol, XLogP of 6.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isocyano-4-(2-methyldibenzofuran-4-yl)quinazoline is sourced from PubChem (CID 157423361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).