2-[4-[(15Z,16E)-15-ethylidene-3,23-difluoro-16-[2-methyl-1-(methylideneamino)propylidene]-18-oxo-11,12,13,17,19,24-hexazapentacyclo[15.6.2.02,7.09,13.021,25]pentacosa-1(23),2(7),3,5,9,11,19,21,24-nonaen-20-yl]-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C36H36F2N10O2 — CID 167069956

About 2-[4-[(15Z,16E)-15-ethylidene-3,23-difluoro-16-[2-methyl-1-(methylideneamino)propylidene]-18-oxo-11,12,13,17,19,24-hexazapentacyclo[15.6.2.02,7.09,13.021,25]pentacosa-1(23),2(7),3,5,9,11,19,21,24-nonaen-20-yl]-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[(15Z,16E)-15-ethylidene-3,23-difluoro-16-[2-methyl-1-(methylideneamino)propylidene]-18-oxo-11,12,13,17,19,24-hexazapentacyclo[15.6.2.02,7.09,13.021,25]pentacosa-1(23),2(7),3,5,9,11,19,21,24-nonaen-20-yl]-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 167069956) has the molecular formula C36H36F2N10O2 and a molecular weight of 678.75 g/mol. Its IUPAC name is 2-[4-[(15Z,16E)-15-ethylidene-3,23-difluoro-16-[2-methyl-1-(methylideneamino)propylidene]-18-oxo-11,12,13,17,19,24-hexazapentacyclo[15.6.2.02,7.09,13.021,25]pentacosa-1(23),2(7),3,5,9,11,19,21,24-nonaen-20-yl]-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(15Z,16E)-15-ethylidene-3,23-difluoro-16-[2-methyl-1-(methylideneamino)propylidene]-18-oxo-11,12,13,17,19,24-hexazapentacyclo[15.6.2.02,7.09,13.021,25]pentacosa-1(23),2(7),3,5,9,11,19,21,24-nonaen-20-yl]-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 167069956
• Molecular Formula: C36H36F2N10O2
• Molecular Weight: 678.75 g/mol
• Exact Mass: 678.30
• IUPAC Name: 2-[4-[(15Z,16E)-15-ethylidene-3,23-difluoro-16-[2-methyl-1-(methylideneamino)propylidene]-18-oxo-11,12,13,17,19,24-hexazapentacyclo[15.6.2.02,7.09,13.021,25]pentacosa-1(23),2(7),3,5,9,11,19,21,24-nonaen-20-yl]-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CC(C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2Cc2cnnn2CC(=C/C)/C3=C(\N=C)C(C)C)CC1CC#N
• InChI: InChI=1S/C36H36F2N10O2/c1-7-22-18-47-25(16-41-44-47)14-23-10-9-11-27(37)30(23)32-28(38)15-26-34(45-19-24(12-13-39)46(17-21(45)5)29(49)8-2)43-36(50)48(35(26)42-32)33(22)31(40-6)20(3)4/h7-11,15-16,20-21,24H,2,6,12,14,17-19H2,1,3-5H3/b22-7-,33-31+
• InChIKey: KLUCFEUJZUYTAA-GVIUZIERSA-N
• XLogP: 4.91
• TPSA: 138.19 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.75
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(15Z,16E)-15-ethylidene-3,23-difluoro-16-[2-methyl-1-(methylideneamino)propylidene]-18-oxo-11,12,13,17,19,24-hexazapentacyclo[15.6.2.02,7.09,13.021,25]pentacosa-1(23),2(7),3,5,9,11,19,21,24-nonaen-20-yl]-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[(15Z,16E)-15-ethylidene-3,23-difluoro-16-[2-methyl-1-(methylideneamino)propylidene]-18-oxo-11,12,13,17,19,24-hexazapentacyclo[15.6.2.02,7.09,13.021,25]pentacosa-1(23),2(7),3,5,9,11,19,21,24-nonaen-20-yl]-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 167069956) is 2-[4-[(15Z,16E)-15-ethylidene-3,23-difluoro-16-[2-methyl-1-(methylideneamino)propylidene]-18-oxo-11,12,13,17,19,24-hexazapentacyclo[15.6.2.02,7.09,13.021,25]pentacosa-1(23),2(7),3,5,9,11,19,21,24-nonaen-20-yl]-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[(15Z,16E)-15-ethylidene-3,23-difluoro-16-[2-methyl-1-(methylideneamino)propylidene]-18-oxo-11,12,13,17,19,24-hexazapentacyclo[15.6.2.02,7.09,13.021,25]pentacosa-1(23),2(7),3,5,9,11,19,21,24-nonaen-20-yl]-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[(15Z,16E)-15-ethylidene-3,23-difluoro-16-[2-methyl-1-(methylideneamino)propylidene]-18-oxo-11,12,13,17,19,24-hexazapentacyclo[15.6.2.02,7.09,13.021,25]pentacosa-1(23),2(7),3,5,9,11,19,21,24-nonaen-20-yl]-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CC(C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2Cc2cnnn2CC(=C/C)/C3=C(\N=C)C(C)C)CC1CC#N.

What is the InChIKey of 2-[4-[(15Z,16E)-15-ethylidene-3,23-difluoro-16-[2-methyl-1-(methylideneamino)propylidene]-18-oxo-11,12,13,17,19,24-hexazapentacyclo[15.6.2.02,7.09,13.021,25]pentacosa-1(23),2(7),3,5,9,11,19,21,24-nonaen-20-yl]-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is KLUCFEUJZUYTAA-GVIUZIERSA-N. The full InChI is InChI=1S/C36H36F2N10O2/c1-7-22-18-47-25(16-41-44-47)14-23-10-9-11-27(37)30(23)32-28(38)15-26-34(45-19-24(12-13-39)46(17-21(45)5)29(49)8-2)43-36(50)48(35(26)42-32)33(22)31(40-6)20(3)4/h7-11,15-16,20-21,24H,2,6,12,14,17-19H2,1,3-5H3/b22-7-,33-31+.

What are the key properties of 2-[4-[(15Z,16E)-15-ethylidene-3,23-difluoro-16-[2-methyl-1-(methylideneamino)propylidene]-18-oxo-11,12,13,17,19,24-hexazapentacyclo[15.6.2.02,7.09,13.021,25]pentacosa-1(23),2(7),3,5,9,11,19,21,24-nonaen-20-yl]-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[(15Z,16E)-15-ethylidene-3,23-difluoro-16-[2-methyl-1-(methylideneamino)propylidene]-18-oxo-11,12,13,17,19,24-hexazapentacyclo[15.6.2.02,7.09,13.021,25]pentacosa-1(23),2(7),3,5,9,11,19,21,24-nonaen-20-yl]-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 678.75 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(15Z,16E)-15-ethylidene-3,23-difluoro-16-[2-methyl-1-(methylideneamino)propylidene]-18-oxo-11,12,13,17,19,24-hexazapentacyclo[15.6.2.02,7.09,13.021,25]pentacosa-1(23),2(7),3,5,9,11,19,21,24-nonaen-20-yl]-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 167069956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).