24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-18,21-difluoro-3-propan-2-yl-1,4,10,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one

C34H38F2N8O2 — CID 164772826

About 24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-18,21-difluoro-3-propan-2-yl-1,4,10,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one

24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-18,21-difluoro-3-propan-2-yl-1,4,10,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one (PubChem CID 164772826) has the molecular formula C34H38F2N8O2 and a molecular weight of 628.73 g/mol. Its IUPAC name is 24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-18,21-difluoro-3-propan-2-yl-1,4,10,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one.

Molecular Properties

• Compound Name: 24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-18,21-difluoro-3-propan-2-yl-1,4,10,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one
• PubChem CID: 164772826
• Molecular Formula: C34H38F2N8O2
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.31
• IUPAC Name: 24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-18,21-difluoro-3-propan-2-yl-1,4,10,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2NCCNCCc2ccnc(C(C)C)c2-3)C[C@H]1C
• InChI: InChI=1S/C34H38F2N8O2/c1-6-27(45)42-17-21(5)43(18-20(42)4)32-23-16-25(36)30-28-24(35)8-7-9-26(28)38-15-14-37-12-10-22-11-13-39-29(19(2)3)31(22)44(33(23)40-30)34(46)41-32/h6-9,11,13,16,19-21,37-38H,1,10,12,14-15,17-18H2,2-5H3/t20-,21+/m1/s1
• InChIKey: CXPCERYANPCSEO-RTWAWAEBSA-N
• XLogP: 4.41
• TPSA: 108.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-18,21-difluoro-3-propan-2-yl-1,4,10,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one?

The IUPAC name of 24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-18,21-difluoro-3-propan-2-yl-1,4,10,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one (CID 164772826) is 24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-18,21-difluoro-3-propan-2-yl-1,4,10,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one.

What is the SMILES notation for 24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-18,21-difluoro-3-propan-2-yl-1,4,10,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one?

The canonical SMILES for 24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-18,21-difluoro-3-propan-2-yl-1,4,10,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2NCCNCCc2ccnc(C(C)C)c2-3)C[C@H]1C.

What is the InChIKey of 24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-18,21-difluoro-3-propan-2-yl-1,4,10,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one?

The InChIKey is CXPCERYANPCSEO-RTWAWAEBSA-N. The full InChI is InChI=1S/C34H38F2N8O2/c1-6-27(45)42-17-21(5)43(18-20(42)4)32-23-16-25(36)30-28-24(35)8-7-9-26(28)38-15-14-37-12-10-22-11-13-39-29(19(2)3)31(22)44(33(23)40-30)34(46)41-32/h6-9,11,13,16,19-21,37-38H,1,10,12,14-15,17-18H2,2-5H3/t20-,21+/m1/s1.

What are the key properties of 24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-18,21-difluoro-3-propan-2-yl-1,4,10,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one?

24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-18,21-difluoro-3-propan-2-yl-1,4,10,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one has a molecular weight of 628.73 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-18,21-difluoro-3-propan-2-yl-1,4,10,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one is sourced from PubChem (CID 164772826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).