2-[4-(22-fluoro-17-oxo-14-propan-2-yl-9-oxa-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.12,5.010,15.020,24]pentacos-5(25)-en-19-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C30H47FN10O3 — CID 165109337

About 2-[4-(22-fluoro-17-oxo-14-propan-2-yl-9-oxa-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.12,5.010,15.020,24]pentacos-5(25)-en-19-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-(22-fluoro-17-oxo-14-propan-2-yl-9-oxa-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.12,5.010,15.020,24]pentacos-5(25)-en-19-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 165109337) has the molecular formula C30H47FN10O3 and a molecular weight of 614.77 g/mol. Its IUPAC name is 2-[4-(22-fluoro-17-oxo-14-propan-2-yl-9-oxa-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.12,5.010,15.020,24]pentacos-5(25)-en-19-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-(22-fluoro-17-oxo-14-propan-2-yl-9-oxa-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.12,5.010,15.020,24]pentacos-5(25)-en-19-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 165109337
• Molecular Formula: C30H47FN10O3
• Molecular Weight: 614.77 g/mol
• Exact Mass: 614.38
• IUPAC Name: 2-[4-(22-fluoro-17-oxo-14-propan-2-yl-9-oxa-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.12,5.010,15.020,24]pentacos-5(25)-en-19-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CC(C)N(C2NC(=O)N3C4NC(C(F)CC24)N2C=C(CCCOC4CCNC(C(C)C)C43)NN2)CC1CC#N
• InChI: InChI=1S/C30H47FN10O3/c1-5-24(42)39-14-18(4)38(16-20(39)8-10-32)27-21-13-22(31)29-34-28(21)41(30(43)35-27)26-23(9-11-33-25(26)17(2)3)44-12-6-7-19-15-40(29)37-36-19/h5,15,17-18,20-23,25-29,33-34,36-37H,1,6-9,11-14,16H2,2-4H3,(H,35,43)
• InChIKey: HROMYIIIGOEWMQ-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 140.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.77
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	5
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 2-[4-(22-fluoro-17-oxo-14-propan-2-yl-9-oxa-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.12,5.010,15.020,24]pentacos-5(25)-en-19-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-(22-fluoro-17-oxo-14-propan-2-yl-9-oxa-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.12,5.010,15.020,24]pentacos-5(25)-en-19-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 165109337) is 2-[4-(22-fluoro-17-oxo-14-propan-2-yl-9-oxa-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.12,5.010,15.020,24]pentacos-5(25)-en-19-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-(22-fluoro-17-oxo-14-propan-2-yl-9-oxa-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.12,5.010,15.020,24]pentacos-5(25)-en-19-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-(22-fluoro-17-oxo-14-propan-2-yl-9-oxa-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.12,5.010,15.020,24]pentacos-5(25)-en-19-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CC(C)N(C2NC(=O)N3C4NC(C(F)CC24)N2C=C(CCCOC4CCNC(C(C)C)C43)NN2)CC1CC#N.

What is the InChIKey of 2-[4-(22-fluoro-17-oxo-14-propan-2-yl-9-oxa-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.12,5.010,15.020,24]pentacos-5(25)-en-19-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is HROMYIIIGOEWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47FN10O3/c1-5-24(42)39-14-18(4)38(16-20(39)8-10-32)27-21-13-22(31)29-34-28(21)41(30(43)35-27)26-23(9-11-33-25(26)17(2)3)44-12-6-7-19-15-40(29)37-36-19/h5,15,17-18,20-23,25-29,33-34,36-37H,1,6-9,11-14,16H2,2-4H3,(H,35,43).

What are the key properties of 2-[4-(22-fluoro-17-oxo-14-propan-2-yl-9-oxa-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.12,5.010,15.020,24]pentacos-5(25)-en-19-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-(22-fluoro-17-oxo-14-propan-2-yl-9-oxa-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.12,5.010,15.020,24]pentacos-5(25)-en-19-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 614.77 g/mol, XLogP of 0.67, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(22-fluoro-17-oxo-14-propan-2-yl-9-oxa-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.12,5.010,15.020,24]pentacos-5(25)-en-19-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 165109337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).