(12S)-12-(2,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one

C26H23FN2O3 — CID 126419039

IUPAC(12S)-12-(2,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
SMILESCOc1ccc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)c(OC)c1
InChIInChI=1S/C26H23FN2O3/c1-31-18-9-10-19(24(12-18)32-2)20-13-25(30)28-22-7-4-8-23-26(22)21(20)15-29(23)14-16-5-3-6-17(27)11-16/h3-12,15,20H,13-14H2,1-2H3,(H,28,30)/t20-/m1/s1
InChIKeyUWBLUBHBHNDNOH-HXUWFJFHSA-N
MW430.48 g/mol
LogP5.32
Rot. Bonds5

About (12S)-12-(2,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one

(12S)-12-(2,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one (PubChem CID 126419039) has the molecular formula C26H23FN2O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is (12S)-12-(2,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one.

Molecular Properties

Compound Name(12S)-12-(2,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
PubChem CID126419039
Molecular FormulaC26H23FN2O3
Molecular Weight430.48 g/mol
Exact Mass430.17
IUPAC Name(12S)-12-(2,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
SMILESCOc1ccc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)c(OC)c1
InChIInChI=1S/C26H23FN2O3/c1-31-18-9-10-19(24(12-18)32-2)20-13-25(30)28-22-7-4-8-23-26(22)21(20)15-29(23)14-16-5-3-6-17(27)11-16/h3-12,15,20H,13-14H2,1-2H3,(H,28,30)/t20-/m1/s1
InChIKeyUWBLUBHBHNDNOH-HXUWFJFHSA-N
XLogP5.32
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (12S)-12-(2,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one with MolForge

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Related Compounds

(12R)-12-(2,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 126419038
(12S)-3-benzyl-12-(2,4-dimethoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 125121958
3-[(3-fluorophenyl)methyl]-12-(3-hydroxy-4-methoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 121239786
(12R)-3-benzyl-12-(2,4,5-trimethoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 125122957
(12S)-3-[(3-fluorophenyl)methyl]-12-(furan-2-yl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 126418783
4-[3-[(3-fluorophenyl)methyl]-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]benzonitrile
CID 121239294
4-[(12S)-3-[(3-fluorophenyl)methyl]-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]benzonitrile
CID 126419099
12-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 122170203
(12R)-3-benzyl-12-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 125123103
3-[(3-fluorophenyl)methyl]-12-quinolin-6-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 121240207
(12R)-3-benzyl-12-(3,5-ditert-butyl-4-hydroxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 125123424
(12S)-3-benzyl-12-(furan-2-yl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 125122806

Frequently Asked Questions

What is the IUPAC name of (12S)-12-(2,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?
The IUPAC name of (12S)-12-(2,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one (CID 126419039) is (12S)-12-(2,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one.
What is the SMILES notation for (12S)-12-(2,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?
The canonical SMILES for (12S)-12-(2,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one is COc1ccc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)c(OC)c1.
What is the InChIKey of (12S)-12-(2,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?
The InChIKey is UWBLUBHBHNDNOH-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H23FN2O3/c1-31-18-9-10-19(24(12-18)32-2)20-13-25(30)28-22-7-4-8-23-26(22)21(20)15-29(23)14-16-5-3-6-17(27)11-16/h3-12,15,20H,13-14H2,1-2H3,(H,28,30)/t20-/m1/s1.
What are the key properties of (12S)-12-(2,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?
(12S)-12-(2,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one has a molecular weight of 430.48 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-12-(2,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one is sourced from PubChem (CID 126419039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).