18,21-difluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,8,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaene-9,12,26-trione

C33H32F2N8O4 — CID 164773211

About 18,21-difluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,8,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaene-9,12,26-trione

18,21-difluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,8,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaene-9,12,26-trione (PubChem CID 164773211) has the molecular formula C33H32F2N8O4 and a molecular weight of 642.67 g/mol. Its IUPAC name is 18,21-difluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,8,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaene-9,12,26-trione.

Molecular Properties

• Compound Name: 18,21-difluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,8,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaene-9,12,26-trione
• PubChem CID: 164773211
• Molecular Formula: C33H32F2N8O4
• Molecular Weight: 642.67 g/mol
• Exact Mass: 642.25
• IUPAC Name: 18,21-difluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,8,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaene-9,12,26-trione
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2NC(=O)CCC(=O)Nc2ccnc(C(C)C)c2-3)[C@@H](C)C1
• InChI: InChI=1S/C33H32F2N8O4/c1-5-26(46)41-13-14-42(18(4)16-41)31-19-15-21(35)29-27-20(34)7-6-8-22(27)37-24(44)9-10-25(45)38-23-11-12-36-28(17(2)3)30(23)43(32(19)39-29)33(47)40-31/h5-8,11-12,15,17-18H,1,9-10,13-14,16H2,2-4H3,(H,37,44)(H,38,45)/t18-/m0/s1
• InChIKey: SEQNFOGBDZXVPR-SFHVURJKSA-N
• XLogP: 4.14
• TPSA: 142.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.67
LogP ≤ 5	4.14
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 18,21-difluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,8,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaene-9,12,26-trione?

The IUPAC name of 18,21-difluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,8,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaene-9,12,26-trione (CID 164773211) is 18,21-difluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,8,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaene-9,12,26-trione.

What is the SMILES notation for 18,21-difluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,8,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaene-9,12,26-trione?

The canonical SMILES for 18,21-difluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,8,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaene-9,12,26-trione is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2NC(=O)CCC(=O)Nc2ccnc(C(C)C)c2-3)[C@@H](C)C1.

What is the InChIKey of 18,21-difluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,8,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaene-9,12,26-trione?

The InChIKey is SEQNFOGBDZXVPR-SFHVURJKSA-N. The full InChI is InChI=1S/C33H32F2N8O4/c1-5-26(46)41-13-14-42(18(4)16-41)31-19-15-21(35)29-27-20(34)7-6-8-22(27)37-24(44)9-10-25(45)38-23-11-12-36-28(17(2)3)30(23)43(32(19)39-29)33(47)40-31/h5-8,11-12,15,17-18H,1,9-10,13-14,16H2,2-4H3,(H,37,44)(H,38,45)/t18-/m0/s1.

What are the key properties of 18,21-difluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,8,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaene-9,12,26-trione?

18,21-difluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,8,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaene-9,12,26-trione has a molecular weight of 642.67 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 18,21-difluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,8,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaene-9,12,26-trione is sourced from PubChem (CID 164773211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).