5-imino-6-(1H-indazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-3,4a-dihydroquinazolin-4-one

C22H14F3N5O — CID 169491277

IUPAC5-imino-6-(1H-indazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-3,4a-dihydroquinazolin-4-one
SMILES[H]/N=C1/C(c2cccc3[nH]ncc23)=CC(c2cccc(C(F)(F)F)c2)=C2N=CNC(=O)C21
InChIInChI=1S/C22H14F3N5O/c23-22(24,25)12-4-1-3-11(7-12)14-8-15(13-5-2-6-17-16(13)9-29-30-17)19(26)18-20(14)27-10-28-21(18)31/h1-10,18,26H,(H,29,30)(H,27,28,31)/b26-19-
InChIKeyFNEBUZZCWPRDNG-XHPQRKPJSA-N
MW421.38 g/mol
LogP4.18
Rot. Bonds2

About 5-imino-6-(1H-indazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-3,4a-dihydroquinazolin-4-one

5-imino-6-(1H-indazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-3,4a-dihydroquinazolin-4-one (PubChem CID 169491277) has the molecular formula C22H14F3N5O and a molecular weight of 421.38 g/mol. Its IUPAC name is 5-imino-6-(1H-indazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-3,4a-dihydroquinazolin-4-one.

Molecular Properties

Compound Name5-imino-6-(1H-indazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-3,4a-dihydroquinazolin-4-one
PubChem CID169491277
Molecular FormulaC22H14F3N5O
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC Name5-imino-6-(1H-indazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-3,4a-dihydroquinazolin-4-one
SMILES[H]/N=C1/C(c2cccc3[nH]ncc23)=CC(c2cccc(C(F)(F)F)c2)=C2N=CNC(=O)C21
InChIInChI=1S/C22H14F3N5O/c23-22(24,25)12-4-1-3-11(7-12)14-8-15(13-5-2-6-17-16(13)9-29-30-17)19(26)18-20(14)27-10-28-21(18)31/h1-10,18,26H,(H,29,30)(H,27,28,31)/b26-19-
InChIKeyFNEBUZZCWPRDNG-XHPQRKPJSA-N
XLogP4.18
TPSA93.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-imino-6-(1H-indazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-3,4a-dihydroquinazolin-4-one?
The IUPAC name of 5-imino-6-(1H-indazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-3,4a-dihydroquinazolin-4-one (CID 169491277) is 5-imino-6-(1H-indazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-3,4a-dihydroquinazolin-4-one.
What is the SMILES notation for 5-imino-6-(1H-indazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-3,4a-dihydroquinazolin-4-one?
The canonical SMILES for 5-imino-6-(1H-indazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-3,4a-dihydroquinazolin-4-one is [H]/N=C1/C(c2cccc3[nH]ncc23)=CC(c2cccc(C(F)(F)F)c2)=C2N=CNC(=O)C21.
What is the InChIKey of 5-imino-6-(1H-indazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-3,4a-dihydroquinazolin-4-one?
The InChIKey is FNEBUZZCWPRDNG-XHPQRKPJSA-N. The full InChI is InChI=1S/C22H14F3N5O/c23-22(24,25)12-4-1-3-11(7-12)14-8-15(13-5-2-6-17-16(13)9-29-30-17)19(26)18-20(14)27-10-28-21(18)31/h1-10,18,26H,(H,29,30)(H,27,28,31)/b26-19-.
What are the key properties of 5-imino-6-(1H-indazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-3,4a-dihydroquinazolin-4-one?
5-imino-6-(1H-indazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-3,4a-dihydroquinazolin-4-one has a molecular weight of 421.38 g/mol, XLogP of 4.18, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-6-(1H-indazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-3,4a-dihydroquinazolin-4-one is sourced from PubChem (CID 169491277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).