(1S,8R)-5-anilino-4-(3-fluoro-4-pyridinyl)-9,9-dimethyl-3-azatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one

C22H20FN3O — CID 126520424

IUPAC(1S,8R)-5-anilino-4-(3-fluoro-4-pyridinyl)-9,9-dimethyl-3-azatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one
SMILESCC1(C)[C@@H]2C[C@H]1C(=O)c1c2[nH]c(-c2ccncc2F)c1Nc1ccccc1
InChIInChI=1S/C22H20FN3O/c1-22(2)14-10-15(22)21(27)17-19(14)26-18(13-8-9-24-11-16(13)23)20(17)25-12-6-4-3-5-7-12/h3-9,11,14-15,25-26H,10H2,1-2H3/t14-,15+/m1/s1
InChIKeyFFQDAQRERNDGIK-CABCVRRESA-N
MW361.42 g/mol
LogP5.29
Rot. Bonds3

About (1S,8R)-5-anilino-4-(3-fluoro-4-pyridinyl)-9,9-dimethyl-3-azatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one

(1S,8R)-5-anilino-4-(3-fluoro-4-pyridinyl)-9,9-dimethyl-3-azatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one (PubChem CID 126520424) has the molecular formula C22H20FN3O and a molecular weight of 361.42 g/mol. Its IUPAC name is (1S,8R)-5-anilino-4-(3-fluoro-4-pyridinyl)-9,9-dimethyl-3-azatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one.

Molecular Properties

Compound Name(1S,8R)-5-anilino-4-(3-fluoro-4-pyridinyl)-9,9-dimethyl-3-azatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one
PubChem CID126520424
Molecular FormulaC22H20FN3O
Molecular Weight361.42 g/mol
Exact Mass361.16
IUPAC Name(1S,8R)-5-anilino-4-(3-fluoro-4-pyridinyl)-9,9-dimethyl-3-azatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one
SMILESCC1(C)[C@@H]2C[C@H]1C(=O)c1c2[nH]c(-c2ccncc2F)c1Nc1ccccc1
InChIInChI=1S/C22H20FN3O/c1-22(2)14-10-15(22)21(27)17-19(14)26-18(13-8-9-24-11-16(13)23)20(17)25-12-6-4-3-5-7-12/h3-9,11,14-15,25-26H,10H2,1-2H3/t14-,15+/m1/s1
InChIKeyFFQDAQRERNDGIK-CABCVRRESA-N
XLogP5.29
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.42
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,8R)-5-anilino-4-(3-fluoro-4-pyridinyl)-9,9-dimethyl-3-azatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one with MolForge

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Related Compounds

2'-(2-fluorophenyl)-1-methyl-6',8',9',11'-tetrahydrospiro[azetidine-3,10'-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin]-7'(5'H)-one
CID 42646698
2-[4-(2-fluorophenyl)piperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanone
CID 1950341
4-(3-Fluorophenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one
CID 56659479
4-(3-Fluorophenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one
CID 56662941
4-(2-Fluorophenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one
CID 56669830
4-(3-Fluorophenyl)-1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
CID 56669832
4-(2-Fluorophenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
CID 56673315
1'-Ethyl-4-(2-fluorophenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
CID 56673316
4-(3-Fluorophenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
CID 56676654
4-(3-Fluorophenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one
CID 56659478
4-(2-Fluorophenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one
CID 56676644
17-Fluoro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),3(11),4,6,8,13,15,17,19-nonaene-2,12-dione
CID 102134670

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-5-anilino-4-(3-fluoro-4-pyridinyl)-9,9-dimethyl-3-azatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one?
The IUPAC name of (1S,8R)-5-anilino-4-(3-fluoro-4-pyridinyl)-9,9-dimethyl-3-azatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one (CID 126520424) is (1S,8R)-5-anilino-4-(3-fluoro-4-pyridinyl)-9,9-dimethyl-3-azatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one.
What is the SMILES notation for (1S,8R)-5-anilino-4-(3-fluoro-4-pyridinyl)-9,9-dimethyl-3-azatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one?
The canonical SMILES for (1S,8R)-5-anilino-4-(3-fluoro-4-pyridinyl)-9,9-dimethyl-3-azatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one is CC1(C)[C@@H]2C[C@H]1C(=O)c1c2[nH]c(-c2ccncc2F)c1Nc1ccccc1.
What is the InChIKey of (1S,8R)-5-anilino-4-(3-fluoro-4-pyridinyl)-9,9-dimethyl-3-azatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one?
The InChIKey is FFQDAQRERNDGIK-CABCVRRESA-N. The full InChI is InChI=1S/C22H20FN3O/c1-22(2)14-10-15(22)21(27)17-19(14)26-18(13-8-9-24-11-16(13)23)20(17)25-12-6-4-3-5-7-12/h3-9,11,14-15,25-26H,10H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (1S,8R)-5-anilino-4-(3-fluoro-4-pyridinyl)-9,9-dimethyl-3-azatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one?
(1S,8R)-5-anilino-4-(3-fluoro-4-pyridinyl)-9,9-dimethyl-3-azatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one has a molecular weight of 361.42 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-5-anilino-4-(3-fluoro-4-pyridinyl)-9,9-dimethyl-3-azatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one is sourced from PubChem (CID 126520424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).