20-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-23-fluoro-15-propan-2-yl-4,5,6,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacosa-1(23),2,4,11(16),12,14,19,21,24-nonaen-18-one

C30H34FN9O2 — CID 164773141

About 20-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-23-fluoro-15-propan-2-yl-4,5,6,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacosa-1(23),2,4,11(16),12,14,19,21,24-nonaen-18-one

20-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-23-fluoro-15-propan-2-yl-4,5,6,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacosa-1(23),2,4,11(16),12,14,19,21,24-nonaen-18-one (PubChem CID 164773141) has the molecular formula C30H34FN9O2 and a molecular weight of 571.66 g/mol. Its IUPAC name is 20-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-23-fluoro-15-propan-2-yl-4,5,6,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacosa-1(23),2,4,11(16),12,14,19,21,24-nonaen-18-one.

Molecular Properties

• Compound Name: 20-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-23-fluoro-15-propan-2-yl-4,5,6,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacosa-1(23),2,4,11(16),12,14,19,21,24-nonaen-18-one
• PubChem CID: 164773141
• Molecular Formula: C30H34FN9O2
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.28
• IUPAC Name: 20-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-23-fluoro-15-propan-2-yl-4,5,6,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacosa-1(23),2,4,11(16),12,14,19,21,24-nonaen-18-one
• SMILES: C=CC(=O)N1CC(C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2cnnn2CCCCc2ccnc(C(C)C)c2-3)CC1C
• InChI: InChI=1S/C30H34FN9O2/c1-6-24(41)37-15-19(5)38(16-18(37)4)28-21-13-22(31)26-23-14-33-36-39(23)12-8-7-9-20-10-11-32-25(17(2)3)27(20)40(29(21)34-26)30(42)35-28/h6,10-11,13-14,17-19H,1,7-9,12,15-16H2,2-5H3
• InChIKey: FPYBXSDIXGAHRA-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 114.93 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
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 20-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-23-fluoro-15-propan-2-yl-4,5,6,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacosa-1(23),2,4,11(16),12,14,19,21,24-nonaen-18-one?

The IUPAC name of 20-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-23-fluoro-15-propan-2-yl-4,5,6,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacosa-1(23),2,4,11(16),12,14,19,21,24-nonaen-18-one (CID 164773141) is 20-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-23-fluoro-15-propan-2-yl-4,5,6,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacosa-1(23),2,4,11(16),12,14,19,21,24-nonaen-18-one.

What is the SMILES notation for 20-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-23-fluoro-15-propan-2-yl-4,5,6,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacosa-1(23),2,4,11(16),12,14,19,21,24-nonaen-18-one?

The canonical SMILES for 20-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-23-fluoro-15-propan-2-yl-4,5,6,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacosa-1(23),2,4,11(16),12,14,19,21,24-nonaen-18-one is C=CC(=O)N1CC(C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2cnnn2CCCCc2ccnc(C(C)C)c2-3)CC1C.

What is the InChIKey of 20-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-23-fluoro-15-propan-2-yl-4,5,6,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacosa-1(23),2,4,11(16),12,14,19,21,24-nonaen-18-one?

The InChIKey is FPYBXSDIXGAHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN9O2/c1-6-24(41)37-15-19(5)38(16-18(37)4)28-21-13-22(31)26-23-14-33-36-39(23)12-8-7-9-20-10-11-32-25(17(2)3)27(20)40(29(21)34-26)30(42)35-28/h6,10-11,13-14,17-19H,1,7-9,12,15-16H2,2-5H3.

What are the key properties of 20-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-23-fluoro-15-propan-2-yl-4,5,6,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacosa-1(23),2,4,11(16),12,14,19,21,24-nonaen-18-one?

20-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-23-fluoro-15-propan-2-yl-4,5,6,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacosa-1(23),2,4,11(16),12,14,19,21,24-nonaen-18-one has a molecular weight of 571.66 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-23-fluoro-15-propan-2-yl-4,5,6,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacosa-1(23),2,4,11(16),12,14,19,21,24-nonaen-18-one is sourced from PubChem (CID 164773141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).