3-[3-(2-methylindazol-5-yl)-4-oxoquinazolin-7-yl]-8-borabicyclo[3.2.1]oct-2-ene-8-carbonitrile

C24H20BN5O — CID 156889303

IUPAC3-[3-(2-methylindazol-5-yl)-4-oxoquinazolin-7-yl]-8-borabicyclo[3.2.1]oct-2-ene-8-carbonitrile
SMILESCn1cc2cc(-n3cnc4cc(C5=CC6CCC(C5)B6C#N)ccc4c3=O)ccc2n1
InChIInChI=1S/C24H20BN5O/c1-29-12-17-10-20(5-7-22(17)28-29)30-14-27-23-11-15(2-6-21(23)24(30)31)16-8-18-3-4-19(9-16)25(18)13-26/h2,5-8,10-12,14,18-19H,3-4,9H2,1H3
InChIKeyDEJQJJRVECTMHG-UHFFFAOYSA-N
MW405.27 g/mol
LogP4.15
Rot. Bonds2

About 3-[3-(2-methylindazol-5-yl)-4-oxoquinazolin-7-yl]-8-borabicyclo[3.2.1]oct-2-ene-8-carbonitrile

3-[3-(2-methylindazol-5-yl)-4-oxoquinazolin-7-yl]-8-borabicyclo[3.2.1]oct-2-ene-8-carbonitrile (PubChem CID 156889303) has the molecular formula C24H20BN5O and a molecular weight of 405.27 g/mol. Its IUPAC name is 3-[3-(2-methylindazol-5-yl)-4-oxoquinazolin-7-yl]-8-borabicyclo[3.2.1]oct-2-ene-8-carbonitrile.

Molecular Properties

Compound Name3-[3-(2-methylindazol-5-yl)-4-oxoquinazolin-7-yl]-8-borabicyclo[3.2.1]oct-2-ene-8-carbonitrile
PubChem CID156889303
Molecular FormulaC24H20BN5O
Molecular Weight405.27 g/mol
Exact Mass405.18
IUPAC Name3-[3-(2-methylindazol-5-yl)-4-oxoquinazolin-7-yl]-8-borabicyclo[3.2.1]oct-2-ene-8-carbonitrile
SMILESCn1cc2cc(-n3cnc4cc(C5=CC6CCC(C5)B6C#N)ccc4c3=O)ccc2n1
InChIInChI=1S/C24H20BN5O/c1-29-12-17-10-20(5-7-22(17)28-29)30-14-27-23-11-15(2-6-21(23)24(30)31)16-8-18-3-4-19(9-16)25(18)13-26/h2,5-8,10-12,14,18-19H,3-4,9H2,1H3
InChIKeyDEJQJJRVECTMHG-UHFFFAOYSA-N
XLogP4.15
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-(2-methylindazol-5-yl)-4-oxoquinazolin-7-yl]-8-borabicyclo[3.2.1]oct-2-ene-8-carbonitrile with MolForge

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Related Compounds

7-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-3-(2-methylindazol-5-yl)quinazolin-4-one
CID 156888988
3-(2-methylindazol-5-yl)-7-piperidin-4-ylquinazolin-4-one
CID 156889049
3-(2-methylindazol-5-yl)-7-(piperidin-4-ylamino)quinazolin-4-one
CID 156889079
3-(7-fluoro-2-methylindazol-5-yl)-6-piperazin-1-ylquinazolin-4-one
CID 156888276
3-[4-amino-3-(methyliminomethyl)phenyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-one
CID 156889275
7-chloro-3-(4-methylphenyl)quinazolin-4-one
CID 11334739
7-(2,7-dimethylindazol-5-yl)-3-(1-methylpiperidin-4-yl)quinazolin-4-one
CID 156889025
tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate
CID 156888186
7-(2,7-dimethylindazol-5-yl)-3-(4-methylpiperazin-1-yl)quinazolin-4-one
CID 156888869
8-(4-chlorophenyl)-2-cyclopropyloxy-6-(2-methylindazol-5-yl)-1,6-naphthyridin-7-one
CID 139551966
4-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-5-fluoro-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
CID 129125242
7-fluoro-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one
CID 121004988

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylindazol-5-yl)-4-oxoquinazolin-7-yl]-8-borabicyclo[3.2.1]oct-2-ene-8-carbonitrile?
The IUPAC name of 3-[3-(2-methylindazol-5-yl)-4-oxoquinazolin-7-yl]-8-borabicyclo[3.2.1]oct-2-ene-8-carbonitrile (CID 156889303) is 3-[3-(2-methylindazol-5-yl)-4-oxoquinazolin-7-yl]-8-borabicyclo[3.2.1]oct-2-ene-8-carbonitrile.
What is the SMILES notation for 3-[3-(2-methylindazol-5-yl)-4-oxoquinazolin-7-yl]-8-borabicyclo[3.2.1]oct-2-ene-8-carbonitrile?
The canonical SMILES for 3-[3-(2-methylindazol-5-yl)-4-oxoquinazolin-7-yl]-8-borabicyclo[3.2.1]oct-2-ene-8-carbonitrile is Cn1cc2cc(-n3cnc4cc(C5=CC6CCC(C5)B6C#N)ccc4c3=O)ccc2n1.
What is the InChIKey of 3-[3-(2-methylindazol-5-yl)-4-oxoquinazolin-7-yl]-8-borabicyclo[3.2.1]oct-2-ene-8-carbonitrile?
The InChIKey is DEJQJJRVECTMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BN5O/c1-29-12-17-10-20(5-7-22(17)28-29)30-14-27-23-11-15(2-6-21(23)24(30)31)16-8-18-3-4-19(9-16)25(18)13-26/h2,5-8,10-12,14,18-19H,3-4,9H2,1H3.
What are the key properties of 3-[3-(2-methylindazol-5-yl)-4-oxoquinazolin-7-yl]-8-borabicyclo[3.2.1]oct-2-ene-8-carbonitrile?
3-[3-(2-methylindazol-5-yl)-4-oxoquinazolin-7-yl]-8-borabicyclo[3.2.1]oct-2-ene-8-carbonitrile has a molecular weight of 405.27 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylindazol-5-yl)-4-oxoquinazolin-7-yl]-8-borabicyclo[3.2.1]oct-2-ene-8-carbonitrile is sourced from PubChem (CID 156889303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).