N-(3,4-difluorophenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide

C20H17F2N5O4S — CID 95113621

About N-(3,4-difluorophenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide

N-(3,4-difluorophenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide (PubChem CID 95113621) has the molecular formula C20H17F2N5O4S and a molecular weight of 461.45 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
• PubChem CID: 95113621
• Molecular Formula: C20H17F2N5O4S
• Molecular Weight: 461.45 g/mol
• Exact Mass: 461.10
• IUPAC Name: N-(3,4-difluorophenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
• SMILES: O=C(Cn1nc2n(C[C@H]3CCCO3)c(=O)c3sccc3n2c1=O)Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C20H17F2N5O4S/c21-13-4-3-11(8-14(13)22)23-16(28)10-26-20(30)27-15-5-7-32-17(15)18(29)25(19(27)24-26)9-12-2-1-6-31-12/h3-5,7-8,12H,1-2,6,9-10H2,(H,23,28)/t12-/m1/s1
• InChIKey: AALNVDLCFXIGPL-GFCCVEGCSA-N
• XLogP: 1.97
• TPSA: 99.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.45
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide?

The IUPAC name of N-(3,4-difluorophenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide (CID 95113621) is N-(3,4-difluorophenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide.

What is the SMILES notation for N-(3,4-difluorophenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide?

The canonical SMILES for N-(3,4-difluorophenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide is O=C(Cn1nc2n(C[C@H]3CCCO3)c(=O)c3sccc3n2c1=O)Nc1ccc(F)c(F)c1.

What is the InChIKey of N-(3,4-difluorophenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide?

The InChIKey is AALNVDLCFXIGPL-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17F2N5O4S/c21-13-4-3-11(8-14(13)22)23-16(28)10-26-20(30)27-15-5-7-32-17(15)18(29)25(19(27)24-26)9-12-2-1-6-31-12/h3-5,7-8,12H,1-2,6,9-10H2,(H,23,28)/t12-/m1/s1.

What are the key properties of N-(3,4-difluorophenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide?

N-(3,4-difluorophenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide has a molecular weight of 461.45 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-difluorophenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide is sourced from PubChem (CID 95113621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).