1-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-4-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]but-3-en-2-one

C31H26Cl2FN5O5 — CID 159287444

About 1-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-4-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]but-3-en-2-one

1-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-4-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]but-3-en-2-one (PubChem CID 159287444) has the molecular formula C31H26Cl2FN5O5 and a molecular weight of 638.48 g/mol. Its IUPAC name is 1-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-4-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-4-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]but-3-en-2-one
• PubChem CID: 159287444
• Molecular Formula: C31H26Cl2FN5O5
• Molecular Weight: 638.48 g/mol
• Exact Mass: 637.13
• IUPAC Name: 1-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-4-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cc(O[C@@H]2CCOC2)c(F)cc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn3c2n1
• InChI: InChI=1S/C31H26Cl2FN5O5/c1-4-18(40)9-16-11-23(44-19-5-8-43-15-19)21(34)12-22(16)37-31-36-14-17-10-20(30-35-6-7-39(30)29(17)38-31)26-27(32)24(41-2)13-25(42-3)28(26)33/h4,6-7,10-14,19H,1,5,8-9,15H2,2-3H3,(H,36,37,38)/t19-/m1/s1
• InChIKey: KZRNUDCWHUFQFF-LJQANCHMSA-N
• XLogP: 6.62
• TPSA: 109.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.48
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-4-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]but-3-en-2-one?

The IUPAC name of 1-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-4-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]but-3-en-2-one (CID 159287444) is 1-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-4-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]but-3-en-2-one.

What is the SMILES notation for 1-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-4-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]but-3-en-2-one?

The canonical SMILES for 1-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-4-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]but-3-en-2-one is C=CC(=O)Cc1cc(O[C@@H]2CCOC2)c(F)cc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn3c2n1.

What is the InChIKey of 1-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-4-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]but-3-en-2-one?

The InChIKey is KZRNUDCWHUFQFF-LJQANCHMSA-N. The full InChI is InChI=1S/C31H26Cl2FN5O5/c1-4-18(40)9-16-11-23(44-19-5-8-43-15-19)21(34)12-22(16)37-31-36-14-17-10-20(30-35-6-7-39(30)29(17)38-31)26-27(32)24(41-2)13-25(42-3)28(26)33/h4,6-7,10-14,19H,1,5,8-9,15H2,2-3H3,(H,36,37,38)/t19-/m1/s1.

What are the key properties of 1-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-4-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]but-3-en-2-one?

1-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-4-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]but-3-en-2-one has a molecular weight of 638.48 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-4-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]but-3-en-2-one is sourced from PubChem (CID 159287444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).