22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3,9-dioxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one

C28H29FN8O4 — CID 164772812

About 22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3,9-dioxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one

22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3,9-dioxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one (PubChem CID 164772812) has the molecular formula C28H29FN8O4 and a molecular weight of 560.59 g/mol. Its IUPAC name is 22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3,9-dioxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one.

Molecular Properties

• Compound Name: 22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3,9-dioxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one
• PubChem CID: 164772812
• Molecular Formula: C28H29FN8O4
• Molecular Weight: 560.59 g/mol
• Exact Mass: 560.23
• IUPAC Name: 22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3,9-dioxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2nc(no2)CCCOc2ccnc(C(C)C)c2-3)[C@@H](C)C1
• InChI: InChI=1S/C28H29FN8O4/c1-5-21(38)35-10-11-36(16(4)14-35)25-17-13-18(29)23-27-31-20(34-41-27)7-6-12-40-19-8-9-30-22(15(2)3)24(19)37(26(17)32-23)28(39)33-25/h5,8-9,13,15-16H,1,6-7,10-12,14H2,2-4H3/t16-/m0/s1
• InChIKey: CJGJWLQXPJLZFW-INIZCTEOSA-N
• XLogP: 3.04
• TPSA: 132.37 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.59
LogP ≤ 5	3.04
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 22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3,9-dioxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one?

The IUPAC name of 22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3,9-dioxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one (CID 164772812) is 22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3,9-dioxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one.

What is the SMILES notation for 22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3,9-dioxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one?

The canonical SMILES for 22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3,9-dioxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2nc(no2)CCCOc2ccnc(C(C)C)c2-3)[C@@H](C)C1.

What is the InChIKey of 22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3,9-dioxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one?

The InChIKey is CJGJWLQXPJLZFW-INIZCTEOSA-N. The full InChI is InChI=1S/C28H29FN8O4/c1-5-21(38)35-10-11-36(16(4)14-35)25-17-13-18(29)23-27-31-20(34-41-27)7-6-12-40-19-8-9-30-22(15(2)3)24(19)37(26(17)32-23)28(39)33-25/h5,8-9,13,15-16H,1,6-7,10-12,14H2,2-4H3/t16-/m0/s1.

What are the key properties of 22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3,9-dioxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one?

22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3,9-dioxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one has a molecular weight of 560.59 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3,9-dioxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one is sourced from PubChem (CID 164772812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).