7-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10-methyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undec-7-ene-9,11-dione

C22H18FN3O2S — CID 123264758

IUPAC7-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10-methyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undec-7-ene-9,11-dione
SMILESCN1C(=O)C2=C(C=Cc3ccc(-c4cccc(F)c4)cn3)N3CSCC3C2C1=O
InChIInChI=1S/C22H18FN3O2S/c1-25-21(27)19-17(26-12-29-11-18(26)20(19)22(25)28)8-7-16-6-5-14(10-24-16)13-3-2-4-15(23)9-13/h2-10,18,20H,11-12H2,1H3
InChIKeyRVTNOAJODIRACT-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.16
Rot. Bonds3

About 7-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10-methyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undec-7-ene-9,11-dione

7-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10-methyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undec-7-ene-9,11-dione (PubChem CID 123264758) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is 7-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10-methyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undec-7-ene-9,11-dione.

Molecular Properties

Compound Name7-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10-methyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undec-7-ene-9,11-dione
PubChem CID123264758
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC Name7-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10-methyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undec-7-ene-9,11-dione
SMILESCN1C(=O)C2=C(C=Cc3ccc(-c4cccc(F)c4)cn3)N3CSCC3C2C1=O
InChIInChI=1S/C22H18FN3O2S/c1-25-21(27)19-17(26-12-29-11-18(26)20(19)22(25)28)8-7-16-6-5-14(10-24-16)13-3-2-4-15(23)9-13/h2-10,18,20H,11-12H2,1H3
InChIKeyRVTNOAJODIRACT-UHFFFAOYSA-N
XLogP3.16
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10-methyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undec-7-ene-9,11-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 53492367
(10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
CID 23641885
(3S,3aS,7aS)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 70938127
10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
CID 66933169
4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 143025686
5-(3-fluorophenyl)-2-[(E)-2-(3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethenyl]pyridine
CID 143653955
(1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydronaphtho[2,3-c]thiophene-3,6-dione
CID 71010504
(3R,3aS,4S,4aR,6S,8aS,9aR)-6-amino-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 91128479
2-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindol-1-one
CID 20709622
(3R,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 148567975
(4S)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 143261960
(3R,3aS,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 142820781

Frequently Asked Questions

What is the IUPAC name of 7-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10-methyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undec-7-ene-9,11-dione?
The IUPAC name of 7-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10-methyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undec-7-ene-9,11-dione (CID 123264758) is 7-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10-methyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undec-7-ene-9,11-dione.
What is the SMILES notation for 7-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10-methyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undec-7-ene-9,11-dione?
The canonical SMILES for 7-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10-methyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undec-7-ene-9,11-dione is CN1C(=O)C2=C(C=Cc3ccc(-c4cccc(F)c4)cn3)N3CSCC3C2C1=O.
What is the InChIKey of 7-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10-methyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undec-7-ene-9,11-dione?
The InChIKey is RVTNOAJODIRACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c1-25-21(27)19-17(26-12-29-11-18(26)20(19)22(25)28)8-7-16-6-5-14(10-24-16)13-3-2-4-15(23)9-13/h2-10,18,20H,11-12H2,1H3.
What are the key properties of 7-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10-methyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undec-7-ene-9,11-dione?
7-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10-methyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undec-7-ene-9,11-dione has a molecular weight of 407.47 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10-methyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undec-7-ene-9,11-dione is sourced from PubChem (CID 123264758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).