16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one

C30H29F2N7O2S — CID 164772879

About 16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one

16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one (PubChem CID 164772879) has the molecular formula C30H29F2N7O2S and a molecular weight of 589.67 g/mol. Its IUPAC name is 16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one.

Molecular Properties

• Compound Name: 16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one
• PubChem CID: 164772879
• Molecular Formula: C30H29F2N7O2S
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.21
• IUPAC Name: 16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2NCCSc2ccnc(C(C)C)c2-3)CC1
• InChI: InChI=1S/C30H29F2N7O2S/c1-4-23(40)37-11-13-38(14-12-37)28-18-16-20(32)26-24-19(31)6-5-7-21(24)33-10-15-42-22-8-9-34-25(17(2)3)27(22)39(29(18)35-26)30(41)36-28/h4-9,16-17,33H,1,10-15H2,2-3H3
• InChIKey: BJBZVLNVDGMIQC-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
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 16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one?

The IUPAC name of 16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one (CID 164772879) is 16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one.

What is the SMILES notation for 16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one?

The canonical SMILES for 16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2NCCSc2ccnc(C(C)C)c2-3)CC1.

What is the InChIKey of 16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one?

The InChIKey is BJBZVLNVDGMIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N7O2S/c1-4-23(40)37-11-13-38(14-12-37)28-18-16-20(32)26-24-19(31)6-5-7-21(24)33-10-15-42-22-8-9-34-25(17(2)3)27(22)39(29(18)35-26)30(41)36-28/h4-9,16-17,33H,1,10-15H2,2-3H3.

What are the key properties of 16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one?

16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one has a molecular weight of 589.67 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one is sourced from PubChem (CID 164772879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).