1'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,3'-cyclohexene]-4-amine;2,2,2-trifluoroacetic acid

C28H26F3N3O3 — CID 16730133

IUPAC1'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,3'-cyclohexene]-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(-c2cccc(C3=CC4(CCC3)N=C(N)c3ccccc3N4)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25N3O.C2HF3O2/c1-30-22-11-5-9-20(16-22)18-7-4-8-19(15-18)21-10-6-14-26(17-21)28-24-13-3-2-12-23(24)25(27)29-26;3-2(4,5)1(6)7/h2-5,7-9,11-13,15-17,28H,6,10,14H2,1H3,(H2,27,29);(H,6,7)
InChIKeyQDMVACSUPDWDLL-UHFFFAOYSA-N
MW509.53 g/mol
LogP6.09
Rot. Bonds3

About 1'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,3'-cyclohexene]-4-amine;2,2,2-trifluoroacetic acid

1'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,3'-cyclohexene]-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 16730133) has the molecular formula C28H26F3N3O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is 1'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,3'-cyclohexene]-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,3'-cyclohexene]-4-amine;2,2,2-trifluoroacetic acid
PubChem CID16730133
Molecular FormulaC28H26F3N3O3
Molecular Weight509.53 g/mol
Exact Mass509.19
IUPAC Name1'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,3'-cyclohexene]-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(-c2cccc(C3=CC4(CCC3)N=C(N)c3ccccc3N4)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25N3O.C2HF3O2/c1-30-22-11-5-9-20(16-22)18-7-4-8-19(15-18)21-10-6-14-26(17-21)28-24-13-3-2-12-23(24)25(27)29-26;3-2(4,5)1(6)7/h2-5,7-9,11-13,15-17,28H,6,10,14H2,1H3,(H2,27,29);(H,6,7)
InChIKeyQDMVACSUPDWDLL-UHFFFAOYSA-N
XLogP6.09
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,3'-cyclohexene]-4-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-amine;2,2,2-trifluoroacetic acid
CID 16730131
2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid
CID 16731088
2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid
CID 16731159
4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylic acid;2,2,2-trifluoroacetic acid
CID 16731163
2-[2-[3-(3-Methoxyphenyl)phenyl]ethyl]-1,2-dimethylquinazolin-4-amine;2,2,2-trifluoroacetic acid
CID 16731167
[4-Amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate
CID 69272684
[4-Amino-2-[3-(3-methoxyphenyl)phenyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate
CID 69276541
8-Anilino-7-methoxynaphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 70209364
(2,2,2-trifluoroacetyl) 4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylate
CID 87761896
N-(2,5-difluorophenyl)-2-(2,3-dihydropyridin-5-yl)-6-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-amine
CID 123229571
2-(2,3-dihydropyridin-5-yl)-N-(4-fluorophenyl)-6-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-amine
CID 123413467
N-[3-(difluoromethoxy)phenyl]-2-(2,3-dihydropyridin-5-yl)-6-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-amine
CID 123451029

Frequently Asked Questions

What is the IUPAC name of 1'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,3'-cyclohexene]-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,3'-cyclohexene]-4-amine;2,2,2-trifluoroacetic acid (CID 16730133) is 1'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,3'-cyclohexene]-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,3'-cyclohexene]-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,3'-cyclohexene]-4-amine;2,2,2-trifluoroacetic acid is COc1cccc(-c2cccc(C3=CC4(CCC3)N=C(N)c3ccccc3N4)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,3'-cyclohexene]-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is QDMVACSUPDWDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O.C2HF3O2/c1-30-22-11-5-9-20(16-22)18-7-4-8-19(15-18)21-10-6-14-26(17-21)28-24-13-3-2-12-23(24)25(27)29-26;3-2(4,5)1(6)7/h2-5,7-9,11-13,15-17,28H,6,10,14H2,1H3,(H2,27,29);(H,6,7).
What are the key properties of 1'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,3'-cyclohexene]-4-amine;2,2,2-trifluoroacetic acid?
1'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,3'-cyclohexene]-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 509.53 g/mol, XLogP of 6.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,3'-cyclohexene]-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16730133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).