3-[1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-3-phthalazin-6-ylimidazol-1-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one

C48H45FN10O5 — CID 177288481

About 3-[1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-3-phthalazin-6-ylimidazol-1-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-3-phthalazin-6-ylimidazol-1-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 177288481) has the molecular formula C48H45FN10O5 and a molecular weight of 860.95 g/mol. Its IUPAC name is 3-[1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-3-phthalazin-6-ylimidazol-1-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-3-phthalazin-6-ylimidazol-1-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 177288481
• Molecular Formula: C48H45FN10O5
• Molecular Weight: 860.95 g/mol
• Exact Mass: 860.36
• IUPAC Name: 3-[1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-3-phthalazin-6-ylimidazol-1-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5cnncc5c4)c2=O)[C@@H]2CC[C@H](C3)N2C(=O)c2cc3cc([C@H]4CCOC(C)(C)C4)ccc3n2C2(c3noc(=O)[nH]3)CC2)cc(C)c1F
• InChI: InChI=1S/C48H45FN10O5/c1-26-17-35(18-27(2)41(26)49)59-42(56-15-14-55(46(56)62)33-7-5-30-24-50-51-25-32(30)20-33)40-36(53-59)22-34-8-10-38(40)57(34)43(60)39-21-31-19-28(29-11-16-63-47(3,4)23-29)6-9-37(31)58(39)48(12-13-48)44-52-45(61)64-54-44/h5-7,9,14-15,17-21,24-25,29,34,38H,8,10-13,16,22-23H2,1-4H3,(H,52,54,61)/t29-,34+,38-/m0/s1
• InChIKey: BXSXCSOXKCSCQI-GCGIWLQRSA-N
• XLogP: 7.26
• TPSA: 163.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.95
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-3-phthalazin-6-ylimidazol-1-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-3-phthalazin-6-ylimidazol-1-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 177288481) is 3-[1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-3-phthalazin-6-ylimidazol-1-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-3-phthalazin-6-ylimidazol-1-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-3-phthalazin-6-ylimidazol-1-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5cnncc5c4)c2=O)[C@@H]2CC[C@H](C3)N2C(=O)c2cc3cc([C@H]4CCOC(C)(C)C4)ccc3n2C2(c3noc(=O)[nH]3)CC2)cc(C)c1F.

What is the InChIKey of 3-[1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-3-phthalazin-6-ylimidazol-1-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is BXSXCSOXKCSCQI-GCGIWLQRSA-N. The full InChI is InChI=1S/C48H45FN10O5/c1-26-17-35(18-27(2)41(26)49)59-42(56-15-14-55(46(56)62)33-7-5-30-24-50-51-25-32(30)20-33)40-36(53-59)22-34-8-10-38(40)57(34)43(60)39-21-31-19-28(29-11-16-63-47(3,4)23-29)6-9-37(31)58(39)48(12-13-48)44-52-45(61)64-54-44/h5-7,9,14-15,17-21,24-25,29,34,38H,8,10-13,16,22-23H2,1-4H3,(H,52,54,61)/t29-,34+,38-/m0/s1.

What are the key properties of 3-[1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-3-phthalazin-6-ylimidazol-1-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

3-[1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-3-phthalazin-6-ylimidazol-1-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 860.95 g/mol, XLogP of 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-3-phthalazin-6-ylimidazol-1-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 177288481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).