(1'R,2S,5'S)-3-(4-methoxyphenyl)spiro[1H-quinazoline-2,7'-bicyclo[3.2.0]hept-2-ene]-4-one

C21H20N2O2 — CID 2094087

IUPAC(1'R,2S,5'S)-3-(4-methoxyphenyl)spiro[1H-quinazoline-2,7'-bicyclo[3.2.0]hept-2-ene]-4-one
SMILESCOc1ccc(N2C(=O)c3ccccc3N[C@@]23C[C@@H]2CC=C[C@@H]23)cc1
InChIInChI=1S/C21H20N2O2/c1-25-16-11-9-15(10-12-16)23-20(24)17-6-2-3-8-19(17)22-21(23)13-14-5-4-7-18(14)21/h2-4,6-12,14,18,22H,5,13H2,1H3/t14-,18-,21-/m0/s1
InChIKeyLCYMPMHYRUSCCD-XQAUZQBESA-N
MW332.40 g/mol
LogP4.06
Rot. Bonds2

About (1'R,2S,5'S)-3-(4-methoxyphenyl)spiro[1H-quinazoline-2,7'-bicyclo[3.2.0]hept-2-ene]-4-one

(1'R,2S,5'S)-3-(4-methoxyphenyl)spiro[1H-quinazoline-2,7'-bicyclo[3.2.0]hept-2-ene]-4-one (PubChem CID 2094087) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is (1'R,2S,5'S)-3-(4-methoxyphenyl)spiro[1H-quinazoline-2,7'-bicyclo[3.2.0]hept-2-ene]-4-one.

Molecular Properties

Compound Name(1'R,2S,5'S)-3-(4-methoxyphenyl)spiro[1H-quinazoline-2,7'-bicyclo[3.2.0]hept-2-ene]-4-one
PubChem CID2094087
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name(1'R,2S,5'S)-3-(4-methoxyphenyl)spiro[1H-quinazoline-2,7'-bicyclo[3.2.0]hept-2-ene]-4-one
SMILESCOc1ccc(N2C(=O)c3ccccc3N[C@@]23C[C@@H]2CC=C[C@@H]23)cc1
InChIInChI=1S/C21H20N2O2/c1-25-16-11-9-15(10-12-16)23-20(24)17-6-2-3-8-19(17)22-21(23)13-14-5-4-7-18(14)21/h2-4,6-12,14,18,22H,5,13H2,1H3/t14-,18-,21-/m0/s1
InChIKeyLCYMPMHYRUSCCD-XQAUZQBESA-N
XLogP4.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-1'-(naphthalen-1-ylmethyl)spiro[1H-quinazoline-2,3'-azetidine]-4-one
CID 90317156
5-fluoro-3'-(4-methoxyphenyl)spiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione
CID 139218295
3'-(4-methoxyphenyl)-5,7-dimethylspiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione
CID 47006441
1'-(furan-3-carbonyl)-3-(4-methoxyphenyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one
CID 112844314
2-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one
CID 3117510
(2R)-3-(4-ethoxyphenyl)-2-ethyl-2-methyl-1H-quinazolin-4-one
CID 703738
2-(4-methoxyphenyl)-2,4-dimethyl-1,3-dihydro-1,3,4-benzotriazepin-5-one
CID 10732770
(2R,5S)-3-(4-methoxyphenyl)-5-methylspiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione
CID 902536
[4-[2-(4-methoxyphenyl)-3,3'-dioxo-1,1'-spirobi[isoindole]-2'-yl]phenyl] acetate
CID 89397450
2,2-bis(4-methoxyphenyl)-1H-indol-3-one
CID 138738671
(2S)-2-(1H-imidazol-2-yl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 95308221
(2R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1219427

Frequently Asked Questions

What is the IUPAC name of (1'R,2S,5'S)-3-(4-methoxyphenyl)spiro[1H-quinazoline-2,7'-bicyclo[3.2.0]hept-2-ene]-4-one?
The IUPAC name of (1'R,2S,5'S)-3-(4-methoxyphenyl)spiro[1H-quinazoline-2,7'-bicyclo[3.2.0]hept-2-ene]-4-one (CID 2094087) is (1'R,2S,5'S)-3-(4-methoxyphenyl)spiro[1H-quinazoline-2,7'-bicyclo[3.2.0]hept-2-ene]-4-one.
What is the SMILES notation for (1'R,2S,5'S)-3-(4-methoxyphenyl)spiro[1H-quinazoline-2,7'-bicyclo[3.2.0]hept-2-ene]-4-one?
The canonical SMILES for (1'R,2S,5'S)-3-(4-methoxyphenyl)spiro[1H-quinazoline-2,7'-bicyclo[3.2.0]hept-2-ene]-4-one is COc1ccc(N2C(=O)c3ccccc3N[C@@]23C[C@@H]2CC=C[C@@H]23)cc1.
What is the InChIKey of (1'R,2S,5'S)-3-(4-methoxyphenyl)spiro[1H-quinazoline-2,7'-bicyclo[3.2.0]hept-2-ene]-4-one?
The InChIKey is LCYMPMHYRUSCCD-XQAUZQBESA-N. The full InChI is InChI=1S/C21H20N2O2/c1-25-16-11-9-15(10-12-16)23-20(24)17-6-2-3-8-19(17)22-21(23)13-14-5-4-7-18(14)21/h2-4,6-12,14,18,22H,5,13H2,1H3/t14-,18-,21-/m0/s1.
What are the key properties of (1'R,2S,5'S)-3-(4-methoxyphenyl)spiro[1H-quinazoline-2,7'-bicyclo[3.2.0]hept-2-ene]-4-one?
(1'R,2S,5'S)-3-(4-methoxyphenyl)spiro[1H-quinazoline-2,7'-bicyclo[3.2.0]hept-2-ene]-4-one has a molecular weight of 332.40 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,5'S)-3-(4-methoxyphenyl)spiro[1H-quinazoline-2,7'-bicyclo[3.2.0]hept-2-ene]-4-one is sourced from PubChem (CID 2094087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).