N-[3-(2,3-dimethylimidazol-4-yl)phenyl]-9-fluoro-5,6-dihydrobenzo[h]quinazolin-4-amine

C23H20FN5 — CID 10156922

IUPACN-[3-(2,3-dimethylimidazol-4-yl)phenyl]-9-fluoro-5,6-dihydrobenzo[h]quinazolin-4-amine
SMILESCc1ncc(-c2cccc(Nc3ncnc4c3CCc3ccc(F)cc3-4)c2)n1C
InChIInChI=1S/C23H20FN5/c1-14-25-12-21(29(14)2)16-4-3-5-18(10-16)28-23-19-9-7-15-6-8-17(24)11-20(15)22(19)26-13-27-23/h3-6,8,10-13H,7,9H2,1-2H3,(H,26,27,28)
InChIKeyBCQDPDFCROYNSX-UHFFFAOYSA-N
MW385.45 g/mol
LogP4.83
Rot. Bonds3

About N-[3-(2,3-dimethylimidazol-4-yl)phenyl]-9-fluoro-5,6-dihydrobenzo[h]quinazolin-4-amine

N-[3-(2,3-dimethylimidazol-4-yl)phenyl]-9-fluoro-5,6-dihydrobenzo[h]quinazolin-4-amine (PubChem CID 10156922) has the molecular formula C23H20FN5 and a molecular weight of 385.45 g/mol. Its IUPAC name is N-[3-(2,3-dimethylimidazol-4-yl)phenyl]-9-fluoro-5,6-dihydrobenzo[h]quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-(2,3-dimethylimidazol-4-yl)phenyl]-9-fluoro-5,6-dihydrobenzo[h]quinazolin-4-amine
PubChem CID10156922
Molecular FormulaC23H20FN5
Molecular Weight385.45 g/mol
Exact Mass385.17
IUPAC NameN-[3-(2,3-dimethylimidazol-4-yl)phenyl]-9-fluoro-5,6-dihydrobenzo[h]quinazolin-4-amine
SMILESCc1ncc(-c2cccc(Nc3ncnc4c3CCc3ccc(F)cc3-4)c2)n1C
InChIInChI=1S/C23H20FN5/c1-14-25-12-21(29(14)2)16-4-3-5-18(10-16)28-23-19-9-7-15-6-8-17(24)11-20(15)22(19)26-13-27-23/h3-6,8,10-13H,7,9H2,1-2H3,(H,26,27,28)
InChIKeyBCQDPDFCROYNSX-UHFFFAOYSA-N
XLogP4.83
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dimethylimidazol-4-yl)phenyl]-9-fluoro-5,6-dihydrobenzo[h]quinazolin-4-amine?
The IUPAC name of N-[3-(2,3-dimethylimidazol-4-yl)phenyl]-9-fluoro-5,6-dihydrobenzo[h]quinazolin-4-amine (CID 10156922) is N-[3-(2,3-dimethylimidazol-4-yl)phenyl]-9-fluoro-5,6-dihydrobenzo[h]quinazolin-4-amine.
What is the SMILES notation for N-[3-(2,3-dimethylimidazol-4-yl)phenyl]-9-fluoro-5,6-dihydrobenzo[h]quinazolin-4-amine?
The canonical SMILES for N-[3-(2,3-dimethylimidazol-4-yl)phenyl]-9-fluoro-5,6-dihydrobenzo[h]quinazolin-4-amine is Cc1ncc(-c2cccc(Nc3ncnc4c3CCc3ccc(F)cc3-4)c2)n1C.
What is the InChIKey of N-[3-(2,3-dimethylimidazol-4-yl)phenyl]-9-fluoro-5,6-dihydrobenzo[h]quinazolin-4-amine?
The InChIKey is BCQDPDFCROYNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5/c1-14-25-12-21(29(14)2)16-4-3-5-18(10-16)28-23-19-9-7-15-6-8-17(24)11-20(15)22(19)26-13-27-23/h3-6,8,10-13H,7,9H2,1-2H3,(H,26,27,28).
What are the key properties of N-[3-(2,3-dimethylimidazol-4-yl)phenyl]-9-fluoro-5,6-dihydrobenzo[h]quinazolin-4-amine?
N-[3-(2,3-dimethylimidazol-4-yl)phenyl]-9-fluoro-5,6-dihydrobenzo[h]quinazolin-4-amine has a molecular weight of 385.45 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-dimethylimidazol-4-yl)phenyl]-9-fluoro-5,6-dihydrobenzo[h]quinazolin-4-amine is sourced from PubChem (CID 10156922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).