9-fluoro-N-[3-(4-methylimidazol-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine

C22H18FN5 — CID 10133806

IUPAC9-fluoro-N-[3-(4-methylimidazol-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine
SMILESCc1cn(-c2cccc(Nc3ncnc4c3CCc3ccc(F)cc3-4)c2)cn1
InChIInChI=1S/C22H18FN5/c1-14-11-28(13-26-14)18-4-2-3-17(10-18)27-22-19-8-6-15-5-7-16(23)9-20(15)21(19)24-12-25-22/h2-5,7,9-13H,6,8H2,1H3,(H,24,25,27)
InChIKeyJJVIBWXTFACMNE-UHFFFAOYSA-N
MW371.42 g/mol
LogP4.62
Rot. Bonds3

About 9-fluoro-N-[3-(4-methylimidazol-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine

9-fluoro-N-[3-(4-methylimidazol-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine (PubChem CID 10133806) has the molecular formula C22H18FN5 and a molecular weight of 371.42 g/mol. Its IUPAC name is 9-fluoro-N-[3-(4-methylimidazol-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine.

Molecular Properties

Compound Name9-fluoro-N-[3-(4-methylimidazol-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine
PubChem CID10133806
Molecular FormulaC22H18FN5
Molecular Weight371.42 g/mol
Exact Mass371.15
IUPAC Name9-fluoro-N-[3-(4-methylimidazol-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine
SMILESCc1cn(-c2cccc(Nc3ncnc4c3CCc3ccc(F)cc3-4)c2)cn1
InChIInChI=1S/C22H18FN5/c1-14-11-28(13-26-14)18-4-2-3-17(10-18)27-22-19-8-6-15-5-7-16(23)9-20(15)21(19)24-12-25-22/h2-5,7,9-13H,6,8H2,1H3,(H,24,25,27)
InChIKeyJJVIBWXTFACMNE-UHFFFAOYSA-N
XLogP4.62
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-N-[3-(4-methylimidazol-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine?
The IUPAC name of 9-fluoro-N-[3-(4-methylimidazol-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine (CID 10133806) is 9-fluoro-N-[3-(4-methylimidazol-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine.
What is the SMILES notation for 9-fluoro-N-[3-(4-methylimidazol-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine?
The canonical SMILES for 9-fluoro-N-[3-(4-methylimidazol-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine is Cc1cn(-c2cccc(Nc3ncnc4c3CCc3ccc(F)cc3-4)c2)cn1.
What is the InChIKey of 9-fluoro-N-[3-(4-methylimidazol-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine?
The InChIKey is JJVIBWXTFACMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5/c1-14-11-28(13-26-14)18-4-2-3-17(10-18)27-22-19-8-6-15-5-7-16(23)9-20(15)21(19)24-12-25-22/h2-5,7,9-13H,6,8H2,1H3,(H,24,25,27).
What are the key properties of 9-fluoro-N-[3-(4-methylimidazol-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine?
9-fluoro-N-[3-(4-methylimidazol-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine has a molecular weight of 371.42 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-N-[3-(4-methylimidazol-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine is sourced from PubChem (CID 10133806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).