ethyl 2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-16-yl]oxy]-3-(2-methoxyphenyl)but-3-enoate

C38H36ClFN4O5S — CID 138663916

IUPACethyl 2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-16-yl]oxy]-3-(2-methoxyphenyl)but-3-enoate
SMILESC=C(c1ccccc1OC)C(Oc1ncnc2sc3c4ccc(F)cc4c4c(Cl)c(OCCN5CCN(C)CC5)ccc4c3c12)C(=O)OCC
InChIInChI=1S/C38H36ClFN4O5S/c1-5-47-38(45)34(22(2)24-8-6-7-9-28(24)46-4)49-36-32-31-26-12-13-29(48-19-18-44-16-14-43(3)15-17-44)33(39)30(26)27-20-23(40)10-11-25(27)35(31)50-37(32)42-21-41-36/h6-13,20-21,34H,2,5,14-19H2,1,3-4H3
InChIKeyZICQZVDRVHCZNN-UHFFFAOYSA-N
MW715.25 g/mol
LogP7.60
Rot. Bonds11

About ethyl 2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-16-yl]oxy]-3-(2-methoxyphenyl)but-3-enoate

ethyl 2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-16-yl]oxy]-3-(2-methoxyphenyl)but-3-enoate (PubChem CID 138663916) has the molecular formula C38H36ClFN4O5S and a molecular weight of 715.25 g/mol. Its IUPAC name is ethyl 2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-16-yl]oxy]-3-(2-methoxyphenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-16-yl]oxy]-3-(2-methoxyphenyl)but-3-enoate
PubChem CID138663916
Molecular FormulaC38H36ClFN4O5S
Molecular Weight715.25 g/mol
Exact Mass714.21
IUPAC Nameethyl 2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-16-yl]oxy]-3-(2-methoxyphenyl)but-3-enoate
SMILESC=C(c1ccccc1OC)C(Oc1ncnc2sc3c4ccc(F)cc4c4c(Cl)c(OCCN5CCN(C)CC5)ccc4c3c12)C(=O)OCC
InChIInChI=1S/C38H36ClFN4O5S/c1-5-47-38(45)34(22(2)24-8-6-7-9-28(24)46-4)49-36-32-31-26-12-13-29(48-19-18-44-16-14-43(3)15-17-44)33(39)30(26)27-20-23(40)10-11-25(27)35(31)50-37(32)42-21-41-36/h6-13,20-21,34H,2,5,14-19H2,1,3-4H3
InChIKeyZICQZVDRVHCZNN-UHFFFAOYSA-N
XLogP7.60
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.25
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethyl 2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-16-yl]oxy]-3-(2-methoxyphenyl)but-3-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-16-yl]oxy]-3-(2-methoxyphenyl)but-3-enoate?
The IUPAC name of ethyl 2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-16-yl]oxy]-3-(2-methoxyphenyl)but-3-enoate (CID 138663916) is ethyl 2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-16-yl]oxy]-3-(2-methoxyphenyl)but-3-enoate.
What is the SMILES notation for ethyl 2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-16-yl]oxy]-3-(2-methoxyphenyl)but-3-enoate?
The canonical SMILES for ethyl 2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-16-yl]oxy]-3-(2-methoxyphenyl)but-3-enoate is C=C(c1ccccc1OC)C(Oc1ncnc2sc3c4ccc(F)cc4c4c(Cl)c(OCCN5CCN(C)CC5)ccc4c3c12)C(=O)OCC.
What is the InChIKey of ethyl 2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-16-yl]oxy]-3-(2-methoxyphenyl)but-3-enoate?
The InChIKey is ZICQZVDRVHCZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36ClFN4O5S/c1-5-47-38(45)34(22(2)24-8-6-7-9-28(24)46-4)49-36-32-31-26-12-13-29(48-19-18-44-16-14-43(3)15-17-44)33(39)30(26)27-20-23(40)10-11-25(27)35(31)50-37(32)42-21-41-36/h6-13,20-21,34H,2,5,14-19H2,1,3-4H3.
What are the key properties of ethyl 2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-16-yl]oxy]-3-(2-methoxyphenyl)but-3-enoate?
ethyl 2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-16-yl]oxy]-3-(2-methoxyphenyl)but-3-enoate has a molecular weight of 715.25 g/mol, XLogP of 7.60, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-16-yl]oxy]-3-(2-methoxyphenyl)but-3-enoate is sourced from PubChem (CID 138663916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).