4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide

C22H21FN2O3S — CID 94027812

IUPAC4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
SMILESC[C@H](NC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C22H21FN2O3S/c1-15(16-10-12-18(23)13-11-16)24-21(26)9-4-14-25-19-7-2-5-17-6-3-8-20(22(17)19)29(25,27)28/h2-3,5-8,10-13,15H,4,9,14H2,1H3,(H,24,26)/t15-/m0/s1
InChIKeyKXGPQSSZCGFXBA-HNNXBMFYSA-N
MW412.49 g/mol
LogP4.15
Rot. Bonds6

About 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide

4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide (PubChem CID 94027812) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
PubChem CID94027812
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Name4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
SMILESC[C@H](NC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C22H21FN2O3S/c1-15(16-10-12-18(23)13-11-16)24-21(26)9-4-14-25-19-7-2-5-17-6-3-8-20(22(17)19)29(25,27)28/h2-3,5-8,10-13,15H,4,9,14H2,1H3,(H,24,26)/t15-/m0/s1
InChIKeyKXGPQSSZCGFXBA-HNNXBMFYSA-N
XLogP4.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide?
The IUPAC name of 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide (CID 94027812) is 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide.
What is the SMILES notation for 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide?
The canonical SMILES for 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide is C[C@H](NC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O)c1ccc(F)cc1.
What is the InChIKey of 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide?
The InChIKey is KXGPQSSZCGFXBA-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-15(16-10-12-18(23)13-11-16)24-21(26)9-4-14-25-19-7-2-5-17-6-3-8-20(22(17)19)29(25,27)28/h2-3,5-8,10-13,15H,4,9,14H2,1H3,(H,24,26)/t15-/m0/s1.
What are the key properties of 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide?
4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide has a molecular weight of 412.49 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide is sourced from PubChem (CID 94027812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).