2-[4-(22-fluoro-17-oxo-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracosa-1(22),3,5,10(15),11,13,18,20,23-nonaen-19-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C29H29FN10O2 — CID 164772964

About 2-[4-(22-fluoro-17-oxo-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracosa-1(22),3,5,10(15),11,13,18,20,23-nonaen-19-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-(22-fluoro-17-oxo-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracosa-1(22),3,5,10(15),11,13,18,20,23-nonaen-19-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 164772964) has the molecular formula C29H29FN10O2 and a molecular weight of 568.62 g/mol. Its IUPAC name is 2-[4-(22-fluoro-17-oxo-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracosa-1(22),3,5,10(15),11,13,18,20,23-nonaen-19-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-(22-fluoro-17-oxo-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracosa-1(22),3,5,10(15),11,13,18,20,23-nonaen-19-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 164772964
• Molecular Formula: C29H29FN10O2
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.25
• IUPAC Name: 2-[4-(22-fluoro-17-oxo-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracosa-1(22),3,5,10(15),11,13,18,20,23-nonaen-19-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-n2nncc2CCCc2ccnc(C(C)C)c2-3)CC1CC#N
• InChI: InChI=1S/C29H29FN10O2/c1-4-23(41)38-13-12-37(16-20(38)8-10-31)26-21-14-22(30)28-34-27(21)39(29(42)35-26)25-18(9-11-32-24(25)17(2)3)6-5-7-19-15-33-36-40(19)28/h4,9,11,14-15,17,20H,1,5-8,12-13,16H2,2-3H3
• InChIKey: KDFGDNMRROGQQC-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 138.72 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracosa-1(22),3,5,10(15),11,13,18,20,23-nonaen-19-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-(22-fluoro-17-oxo-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracosa-1(22),3,5,10(15),11,13,18,20,23-nonaen-19-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 164772964) is 2-[4-(22-fluoro-17-oxo-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracosa-1(22),3,5,10(15),11,13,18,20,23-nonaen-19-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-(22-fluoro-17-oxo-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracosa-1(22),3,5,10(15),11,13,18,20,23-nonaen-19-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-(22-fluoro-17-oxo-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracosa-1(22),3,5,10(15),11,13,18,20,23-nonaen-19-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-n2nncc2CCCc2ccnc(C(C)C)c2-3)CC1CC#N.

What is the InChIKey of 2-[4-(22-fluoro-17-oxo-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracosa-1(22),3,5,10(15),11,13,18,20,23-nonaen-19-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is KDFGDNMRROGQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN10O2/c1-4-23(41)38-13-12-37(16-20(38)8-10-31)26-21-14-22(30)28-34-27(21)39(29(42)35-26)25-18(9-11-32-24(25)17(2)3)6-5-7-19-15-33-36-40(19)28/h4,9,11,14-15,17,20H,1,5-8,12-13,16H2,2-3H3.

What are the key properties of 2-[4-(22-fluoro-17-oxo-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracosa-1(22),3,5,10(15),11,13,18,20,23-nonaen-19-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-(22-fluoro-17-oxo-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracosa-1(22),3,5,10(15),11,13,18,20,23-nonaen-19-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 568.62 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(22-fluoro-17-oxo-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracosa-1(22),3,5,10(15),11,13,18,20,23-nonaen-19-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 164772964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).