16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,6,11,23,26-hexazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaene-10,24-dione

C30H28F2N8O3S — CID 164772953

About 16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,6,11,23,26-hexazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaene-10,24-dione

16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,6,11,23,26-hexazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaene-10,24-dione (PubChem CID 164772953) has the molecular formula C30H28F2N8O3S and a molecular weight of 618.67 g/mol. Its IUPAC name is 16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,6,11,23,26-hexazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaene-10,24-dione.

Molecular Properties

• Compound Name: 16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,6,11,23,26-hexazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaene-10,24-dione
• PubChem CID: 164772953
• Molecular Formula: C30H28F2N8O3S
• Molecular Weight: 618.67 g/mol
• Exact Mass: 618.20
• IUPAC Name: 16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,6,11,23,26-hexazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaene-10,24-dione
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2NC(=O)CSc2ncnc(C(C)C)c2-3)[C@H](C)C1
• InChI: InChI=1S/C30H28F2N8O3S/c1-5-22(42)38-9-10-39(16(4)12-38)27-17-11-19(32)25-23-18(31)7-6-8-20(23)35-21(41)13-44-29-26(24(15(2)3)33-14-34-29)40(28(17)36-25)30(43)37-27/h5-8,11,14-16H,1,9-10,12-13H2,2-4H3,(H,35,41)/t16-/m1/s1
• InChIKey: NMPSHNCLTYJEQY-MRXNPFEDSA-N
• XLogP: 3.91
• TPSA: 126.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.67
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
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 16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,6,11,23,26-hexazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaene-10,24-dione?

The IUPAC name of 16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,6,11,23,26-hexazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaene-10,24-dione (CID 164772953) is 16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,6,11,23,26-hexazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaene-10,24-dione.

What is the SMILES notation for 16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,6,11,23,26-hexazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaene-10,24-dione?

The canonical SMILES for 16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,6,11,23,26-hexazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaene-10,24-dione is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2NC(=O)CSc2ncnc(C(C)C)c2-3)[C@H](C)C1.

What is the InChIKey of 16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,6,11,23,26-hexazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaene-10,24-dione?

The InChIKey is NMPSHNCLTYJEQY-MRXNPFEDSA-N. The full InChI is InChI=1S/C30H28F2N8O3S/c1-5-22(42)38-9-10-39(16(4)12-38)27-17-11-19(32)25-23-18(31)7-6-8-20(23)35-21(41)13-44-29-26(24(15(2)3)33-14-34-29)40(28(17)36-25)30(43)37-27/h5-8,11,14-16H,1,9-10,12-13H2,2-4H3,(H,35,41)/t16-/m1/s1.

What are the key properties of 16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,6,11,23,26-hexazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaene-10,24-dione?

16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,6,11,23,26-hexazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaene-10,24-dione has a molecular weight of 618.67 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,6,11,23,26-hexazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaene-10,24-dione is sourced from PubChem (CID 164772953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).