methyl 16-chloro-29-fluoro-5-methyl-15-(1,3,5-trimethylpyrazol-4-yl)-24-oxa-9-thia-5,6,13-triazahexacyclo[23.7.1.14,7.113,20.014,19.026,31]pentatriaconta-1(32),4(35),6,14(19),15,17,20(34),25(33),26(31),27,29-undecaene-34-carboxylate

C39H41ClFN5O3S — CID 171725069

About methyl 16-chloro-29-fluoro-5-methyl-15-(1,3,5-trimethylpyrazol-4-yl)-24-oxa-9-thia-5,6,13-triazahexacyclo[23.7.1.14,7.113,20.014,19.026,31]pentatriaconta-1(32),4(35),6,14(19),15,17,20(34),25(33),26(31),27,29-undecaene-34-carboxylate

methyl 16-chloro-29-fluoro-5-methyl-15-(1,3,5-trimethylpyrazol-4-yl)-24-oxa-9-thia-5,6,13-triazahexacyclo[23.7.1.14,7.113,20.014,19.026,31]pentatriaconta-1(32),4(35),6,14(19),15,17,20(34),25(33),26(31),27,29-undecaene-34-carboxylate (PubChem CID 171725069) has the molecular formula C39H41ClFN5O3S and a molecular weight of 714.31 g/mol. Its IUPAC name is methyl 16-chloro-29-fluoro-5-methyl-15-(1,3,5-trimethylpyrazol-4-yl)-24-oxa-9-thia-5,6,13-triazahexacyclo[23.7.1.14,7.113,20.014,19.026,31]pentatriaconta-1(32),4(35),6,14(19),15,17,20(34),25(33),26(31),27,29-undecaene-34-carboxylate.

Molecular Properties

• Compound Name: methyl 16-chloro-29-fluoro-5-methyl-15-(1,3,5-trimethylpyrazol-4-yl)-24-oxa-9-thia-5,6,13-triazahexacyclo[23.7.1.14,7.113,20.014,19.026,31]pentatriaconta-1(32),4(35),6,14(19),15,17,20(34),25(33),26(31),27,29-undecaene-34-carboxylate
• PubChem CID: 171725069
• Molecular Formula: C39H41ClFN5O3S
• Molecular Weight: 714.31 g/mol
• Exact Mass: 713.26
• IUPAC Name: methyl 16-chloro-29-fluoro-5-methyl-15-(1,3,5-trimethylpyrazol-4-yl)-24-oxa-9-thia-5,6,13-triazahexacyclo[23.7.1.14,7.113,20.014,19.026,31]pentatriaconta-1(32),4(35),6,14(19),15,17,20(34),25(33),26(31),27,29-undecaene-34-carboxylate
• SMILES: COC(=O)c1c2c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n1CCCSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCC2
• InChI: InChI=1S/C39H41ClFN5O3S/c1-23-35(24(2)44(3)42-23)36-33(40)14-13-32-31-8-6-16-49-34-19-25(18-26-20-27(41)10-12-30(26)34)9-11-29-21-28(43-45(29)4)22-50-17-7-15-46(37(32)36)38(31)39(47)48-5/h10,12-14,18-21H,6-9,11,15-17,22H2,1-5H3
• InChIKey: RTBFHUZJEYPBOU-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 76.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.31
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 16-chloro-29-fluoro-5-methyl-15-(1,3,5-trimethylpyrazol-4-yl)-24-oxa-9-thia-5,6,13-triazahexacyclo[23.7.1.14,7.113,20.014,19.026,31]pentatriaconta-1(32),4(35),6,14(19),15,17,20(34),25(33),26(31),27,29-undecaene-34-carboxylate?

The IUPAC name of methyl 16-chloro-29-fluoro-5-methyl-15-(1,3,5-trimethylpyrazol-4-yl)-24-oxa-9-thia-5,6,13-triazahexacyclo[23.7.1.14,7.113,20.014,19.026,31]pentatriaconta-1(32),4(35),6,14(19),15,17,20(34),25(33),26(31),27,29-undecaene-34-carboxylate (CID 171725069) is methyl 16-chloro-29-fluoro-5-methyl-15-(1,3,5-trimethylpyrazol-4-yl)-24-oxa-9-thia-5,6,13-triazahexacyclo[23.7.1.14,7.113,20.014,19.026,31]pentatriaconta-1(32),4(35),6,14(19),15,17,20(34),25(33),26(31),27,29-undecaene-34-carboxylate.

What is the SMILES notation for methyl 16-chloro-29-fluoro-5-methyl-15-(1,3,5-trimethylpyrazol-4-yl)-24-oxa-9-thia-5,6,13-triazahexacyclo[23.7.1.14,7.113,20.014,19.026,31]pentatriaconta-1(32),4(35),6,14(19),15,17,20(34),25(33),26(31),27,29-undecaene-34-carboxylate?

The canonical SMILES for methyl 16-chloro-29-fluoro-5-methyl-15-(1,3,5-trimethylpyrazol-4-yl)-24-oxa-9-thia-5,6,13-triazahexacyclo[23.7.1.14,7.113,20.014,19.026,31]pentatriaconta-1(32),4(35),6,14(19),15,17,20(34),25(33),26(31),27,29-undecaene-34-carboxylate is COC(=O)c1c2c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n1CCCSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCC2.

What is the InChIKey of methyl 16-chloro-29-fluoro-5-methyl-15-(1,3,5-trimethylpyrazol-4-yl)-24-oxa-9-thia-5,6,13-triazahexacyclo[23.7.1.14,7.113,20.014,19.026,31]pentatriaconta-1(32),4(35),6,14(19),15,17,20(34),25(33),26(31),27,29-undecaene-34-carboxylate?

The InChIKey is RTBFHUZJEYPBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClFN5O3S/c1-23-35(24(2)44(3)42-23)36-33(40)14-13-32-31-8-6-16-49-34-19-25(18-26-20-27(41)10-12-30(26)34)9-11-29-21-28(43-45(29)4)22-50-17-7-15-46(37(32)36)38(31)39(47)48-5/h10,12-14,18-21H,6-9,11,15-17,22H2,1-5H3.

What are the key properties of methyl 16-chloro-29-fluoro-5-methyl-15-(1,3,5-trimethylpyrazol-4-yl)-24-oxa-9-thia-5,6,13-triazahexacyclo[23.7.1.14,7.113,20.014,19.026,31]pentatriaconta-1(32),4(35),6,14(19),15,17,20(34),25(33),26(31),27,29-undecaene-34-carboxylate?

methyl 16-chloro-29-fluoro-5-methyl-15-(1,3,5-trimethylpyrazol-4-yl)-24-oxa-9-thia-5,6,13-triazahexacyclo[23.7.1.14,7.113,20.014,19.026,31]pentatriaconta-1(32),4(35),6,14(19),15,17,20(34),25(33),26(31),27,29-undecaene-34-carboxylate has a molecular weight of 714.31 g/mol, XLogP of 8.56, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 16-chloro-29-fluoro-5-methyl-15-(1,3,5-trimethylpyrazol-4-yl)-24-oxa-9-thia-5,6,13-triazahexacyclo[23.7.1.14,7.113,20.014,19.026,31]pentatriaconta-1(32),4(35),6,14(19),15,17,20(34),25(33),26(31),27,29-undecaene-34-carboxylate is sourced from PubChem (CID 171725069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).