4-chloro-11-ethoxy-3,20-difluoro-10-hydroxy-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-2-(2-methylpropylamino)ethenyl]-8-oxa-14,16,21-triazatetracyclo[12.6.2.02,7.018,22]docosa-1(20),2(7),3,5,12,16,18,21-octaen-15-one

C34H39ClF2N6O5 — CID 174143995

About 4-chloro-11-ethoxy-3,20-difluoro-10-hydroxy-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-2-(2-methylpropylamino)ethenyl]-8-oxa-14,16,21-triazatetracyclo[12.6.2.02,7.018,22]docosa-1(20),2(7),3,5,12,16,18,21-octaen-15-one

4-chloro-11-ethoxy-3,20-difluoro-10-hydroxy-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-2-(2-methylpropylamino)ethenyl]-8-oxa-14,16,21-triazatetracyclo[12.6.2.02,7.018,22]docosa-1(20),2(7),3,5,12,16,18,21-octaen-15-one (PubChem CID 174143995) has the molecular formula C34H39ClF2N6O5 and a molecular weight of 685.17 g/mol. Its IUPAC name is 4-chloro-11-ethoxy-3,20-difluoro-10-hydroxy-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-2-(2-methylpropylamino)ethenyl]-8-oxa-14,16,21-triazatetracyclo[12.6.2.02,7.018,22]docosa-1(20),2(7),3,5,12,16,18,21-octaen-15-one.

Molecular Properties

• Compound Name: 4-chloro-11-ethoxy-3,20-difluoro-10-hydroxy-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-2-(2-methylpropylamino)ethenyl]-8-oxa-14,16,21-triazatetracyclo[12.6.2.02,7.018,22]docosa-1(20),2(7),3,5,12,16,18,21-octaen-15-one
• PubChem CID: 174143995
• Molecular Formula: C34H39ClF2N6O5
• Molecular Weight: 685.17 g/mol
• Exact Mass: 684.26
• IUPAC Name: 4-chloro-11-ethoxy-3,20-difluoro-10-hydroxy-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-2-(2-methylpropylamino)ethenyl]-8-oxa-14,16,21-triazatetracyclo[12.6.2.02,7.018,22]docosa-1(20),2(7),3,5,12,16,18,21-octaen-15-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(ccc(Cl)c2F)OCC(O)C(OCC)C(/C=C\NCC(C)C)=C3)[C@@H](C)C1
• InChI: InChI=1S/C34H39ClF2N6O5/c1-6-27(45)41-12-13-42(20(5)16-41)33-22-14-24(36)30-28-26(9-8-23(35)29(28)37)48-18-25(44)31(47-7-2)21(10-11-38-15-19(3)4)17-43(32(22)39-30)34(46)40-33/h6,8-11,14,17,19-20,25,31,38,44H,1,7,12-13,15-16,18H2,2-5H3/b11-10-,21-17?/t20-,25?,31?/m0/s1
• InChIKey: XADWZIUFKYOJGI-BBFTUHMPSA-N
• XLogP: 4.37
• TPSA: 122.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.17
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
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 4-chloro-11-ethoxy-3,20-difluoro-10-hydroxy-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-2-(2-methylpropylamino)ethenyl]-8-oxa-14,16,21-triazatetracyclo[12.6.2.02,7.018,22]docosa-1(20),2(7),3,5,12,16,18,21-octaen-15-one?

The IUPAC name of 4-chloro-11-ethoxy-3,20-difluoro-10-hydroxy-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-2-(2-methylpropylamino)ethenyl]-8-oxa-14,16,21-triazatetracyclo[12.6.2.02,7.018,22]docosa-1(20),2(7),3,5,12,16,18,21-octaen-15-one (CID 174143995) is 4-chloro-11-ethoxy-3,20-difluoro-10-hydroxy-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-2-(2-methylpropylamino)ethenyl]-8-oxa-14,16,21-triazatetracyclo[12.6.2.02,7.018,22]docosa-1(20),2(7),3,5,12,16,18,21-octaen-15-one.

What is the SMILES notation for 4-chloro-11-ethoxy-3,20-difluoro-10-hydroxy-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-2-(2-methylpropylamino)ethenyl]-8-oxa-14,16,21-triazatetracyclo[12.6.2.02,7.018,22]docosa-1(20),2(7),3,5,12,16,18,21-octaen-15-one?

The canonical SMILES for 4-chloro-11-ethoxy-3,20-difluoro-10-hydroxy-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-2-(2-methylpropylamino)ethenyl]-8-oxa-14,16,21-triazatetracyclo[12.6.2.02,7.018,22]docosa-1(20),2(7),3,5,12,16,18,21-octaen-15-one is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(ccc(Cl)c2F)OCC(O)C(OCC)C(/C=C\NCC(C)C)=C3)[C@@H](C)C1.

What is the InChIKey of 4-chloro-11-ethoxy-3,20-difluoro-10-hydroxy-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-2-(2-methylpropylamino)ethenyl]-8-oxa-14,16,21-triazatetracyclo[12.6.2.02,7.018,22]docosa-1(20),2(7),3,5,12,16,18,21-octaen-15-one?

The InChIKey is XADWZIUFKYOJGI-BBFTUHMPSA-N. The full InChI is InChI=1S/C34H39ClF2N6O5/c1-6-27(45)41-12-13-42(20(5)16-41)33-22-14-24(36)30-28-26(9-8-23(35)29(28)37)48-18-25(44)31(47-7-2)21(10-11-38-15-19(3)4)17-43(32(22)39-30)34(46)40-33/h6,8-11,14,17,19-20,25,31,38,44H,1,7,12-13,15-16,18H2,2-5H3/b11-10-,21-17?/t20-,25?,31?/m0/s1.

What are the key properties of 4-chloro-11-ethoxy-3,20-difluoro-10-hydroxy-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-2-(2-methylpropylamino)ethenyl]-8-oxa-14,16,21-triazatetracyclo[12.6.2.02,7.018,22]docosa-1(20),2(7),3,5,12,16,18,21-octaen-15-one?

4-chloro-11-ethoxy-3,20-difluoro-10-hydroxy-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-2-(2-methylpropylamino)ethenyl]-8-oxa-14,16,21-triazatetracyclo[12.6.2.02,7.018,22]docosa-1(20),2(7),3,5,12,16,18,21-octaen-15-one has a molecular weight of 685.17 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-11-ethoxy-3,20-difluoro-10-hydroxy-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-2-(2-methylpropylamino)ethenyl]-8-oxa-14,16,21-triazatetracyclo[12.6.2.02,7.018,22]docosa-1(20),2(7),3,5,12,16,18,21-octaen-15-one is sourced from PubChem (CID 174143995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).