methyl 4-[[2-(12-cyano-22-fluoro-7,18-dioxa-10,24-diazatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate

C36H34FN5O7 — CID 166136283

About methyl 4-[[2-(12-cyano-22-fluoro-7,18-dioxa-10,24-diazatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate

methyl 4-[[2-(12-cyano-22-fluoro-7,18-dioxa-10,24-diazatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate (PubChem CID 166136283) has the molecular formula C36H34FN5O7 and a molecular weight of 667.69 g/mol. Its IUPAC name is methyl 4-[[2-(12-cyano-22-fluoro-7,18-dioxa-10,24-diazatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-(12-cyano-22-fluoro-7,18-dioxa-10,24-diazatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate
• PubChem CID: 166136283
• Molecular Formula: C36H34FN5O7
• Molecular Weight: 667.69 g/mol
• Exact Mass: 667.24
• IUPAC Name: methyl 4-[[2-(12-cyano-22-fluoro-7,18-dioxa-10,24-diazatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate
• SMILES: COC(=O)c1cc(NC[C@@H]2CCO2)c(NC(=O)Cc2cc(F)c3cc2OCCCc2cc(C#N)cnc2COc2cccc-3n2)c(OC)c1
• InChI: InChI=1S/C36H34FN5O7/c1-45-32-14-24(36(44)46-2)13-29(40-19-25-8-10-47-25)35(32)42-33(43)15-23-12-27(37)26-16-31(23)48-9-4-5-22-11-21(17-38)18-39-30(22)20-49-34-7-3-6-28(26)41-34/h3,6-7,11-14,16,18,25,40H,4-5,8-10,15,19-20H2,1-2H3,(H,42,43)/t25-/m0/s1
• InChIKey: IGVSIIIVSLAKDS-VWLOTQADSA-N
• XLogP: 5.24
• TPSA: 153.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	667.69
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(12-cyano-22-fluoro-7,18-dioxa-10,24-diazatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate?

The IUPAC name of methyl 4-[[2-(12-cyano-22-fluoro-7,18-dioxa-10,24-diazatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate (CID 166136283) is methyl 4-[[2-(12-cyano-22-fluoro-7,18-dioxa-10,24-diazatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate.

What is the SMILES notation for methyl 4-[[2-(12-cyano-22-fluoro-7,18-dioxa-10,24-diazatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate?

The canonical SMILES for methyl 4-[[2-(12-cyano-22-fluoro-7,18-dioxa-10,24-diazatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate is COC(=O)c1cc(NC[C@@H]2CCO2)c(NC(=O)Cc2cc(F)c3cc2OCCCc2cc(C#N)cnc2COc2cccc-3n2)c(OC)c1.

What is the InChIKey of methyl 4-[[2-(12-cyano-22-fluoro-7,18-dioxa-10,24-diazatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate?

The InChIKey is IGVSIIIVSLAKDS-VWLOTQADSA-N. The full InChI is InChI=1S/C36H34FN5O7/c1-45-32-14-24(36(44)46-2)13-29(40-19-25-8-10-47-25)35(32)42-33(43)15-23-12-27(37)26-16-31(23)48-9-4-5-22-11-21(17-38)18-39-30(22)20-49-34-7-3-6-28(26)41-34/h3,6-7,11-14,16,18,25,40H,4-5,8-10,15,19-20H2,1-2H3,(H,42,43)/t25-/m0/s1.

What are the key properties of methyl 4-[[2-(12-cyano-22-fluoro-7,18-dioxa-10,24-diazatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate?

methyl 4-[[2-(12-cyano-22-fluoro-7,18-dioxa-10,24-diazatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate has a molecular weight of 667.69 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-(12-cyano-22-fluoro-7,18-dioxa-10,24-diazatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate is sourced from PubChem (CID 166136283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).