(2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C59H74F4N4O8 — CID 161112435

About (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

(2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 161112435) has the molecular formula C59H74F4N4O8 and a molecular weight of 1043.25 g/mol. Its IUPAC name is (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 161112435
• Molecular Formula: C59H74F4N4O8
• Molecular Weight: 1043.25 g/mol
• Exact Mass: 1042.54
• IUPAC Name: (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c3c(cc(C)n3CCN2CCOCC(F)F)c1-c1ccc(C)cc1.Cc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3c4c2cc(C)n4CCN3CCOCC(F)F)cc1
• InChI: InChI=1S/C30H38F2N2O4.C29H36F2N2O4/c1-18-8-10-21(11-9-18)25-22-16-19(2)34-13-12-33(14-15-37-17-23(31)32)26(27(22)34)20(3)24(25)28(29(35)36-7)38-30(4,5)6;1-17-7-9-20(10-8-17)24-21-15-18(2)33-12-11-32(13-14-36-16-22(30)31)25(26(21)33)19(3)23(24)27(28(34)35)37-29(4,5)6/h8-11,16,23,28H,12-15,17H2,1-7H3;7-10,15,22,27H,11-14,16H2,1-6H3,(H,34,35)/t28-;27-/m00/s1
• InChIKey: UJWJKMUGSWZTCW-NVCXNZPWSA-N
• XLogP: 12.64
• TPSA: 116.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.25
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 161112435) is (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c3c(cc(C)n3CCN2CCOCC(F)F)c1-c1ccc(C)cc1.Cc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3c4c2cc(C)n4CCN3CCOCC(F)F)cc1.

What is the InChIKey of (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is UJWJKMUGSWZTCW-NVCXNZPWSA-N. The full InChI is InChI=1S/C30H38F2N2O4.C29H36F2N2O4/c1-18-8-10-21(11-9-18)25-22-16-19(2)34-13-12-33(14-15-37-17-23(31)32)26(27(22)34)20(3)24(25)28(29(35)36-7)38-30(4,5)6;1-17-7-9-20(10-8-17)24-21-15-18(2)33-12-11-32(13-14-36-16-22(30)31)25(26(21)33)19(3)23(24)27(28(34)35)37-29(4,5)6/h8-11,16,23,28H,12-15,17H2,1-7H3;7-10,15,22,27H,11-14,16H2,1-6H3,(H,34,35)/t28-;27-/m00/s1.

What are the key properties of (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

(2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 1043.25 g/mol, XLogP of 12.64, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 161112435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).