(16S)-16,19-difluoro-24-oxo-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,18,20,22,25-nonaene-23-carbonitrile

C33H32F2N6O3 — CID 167185743

About (16S)-16,19-difluoro-24-oxo-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,18,20,22,25-nonaene-23-carbonitrile

(16S)-16,19-difluoro-24-oxo-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,18,20,22,25-nonaene-23-carbonitrile (PubChem CID 167185743) has the molecular formula C33H32F2N6O3 and a molecular weight of 598.65 g/mol. Its IUPAC name is (16S)-16,19-difluoro-24-oxo-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,18,20,22,25-nonaene-23-carbonitrile.

Molecular Properties

• Compound Name: (16S)-16,19-difluoro-24-oxo-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,18,20,22,25-nonaene-23-carbonitrile
• PubChem CID: 167185743
• Molecular Formula: C33H32F2N6O3
• Molecular Weight: 598.65 g/mol
• Exact Mass: 598.25
• IUPAC Name: (16S)-16,19-difluoro-24-oxo-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,18,20,22,25-nonaene-23-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(=O)n3c4nc(c(F)cc24)C2=C(C=CC[C@@H]2F)OCCCc2ccnc(C(C)C)c2-3)CC1
• InChI: InChI=1S/C33H32F2N6O3/c1-4-26(42)39-12-14-40(15-13-39)31-21-17-24(35)29-27-23(34)8-5-9-25(27)44-16-6-7-20-10-11-37-28(19(2)3)30(20)41(32(21)38-29)33(43)22(31)18-36/h4-5,9-11,17,19,23H,1,6-8,12-16H2,2-3H3/t23-/m0/s1
• InChIKey: RMROQNYRYSQLTE-QHCPKHFHSA-N
• XLogP: 4.72
• TPSA: 104.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.65
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (16S)-16,19-difluoro-24-oxo-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,18,20,22,25-nonaene-23-carbonitrile?

The IUPAC name of (16S)-16,19-difluoro-24-oxo-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,18,20,22,25-nonaene-23-carbonitrile (CID 167185743) is (16S)-16,19-difluoro-24-oxo-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,18,20,22,25-nonaene-23-carbonitrile.

What is the SMILES notation for (16S)-16,19-difluoro-24-oxo-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,18,20,22,25-nonaene-23-carbonitrile?

The canonical SMILES for (16S)-16,19-difluoro-24-oxo-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,18,20,22,25-nonaene-23-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(=O)n3c4nc(c(F)cc24)C2=C(C=CC[C@@H]2F)OCCCc2ccnc(C(C)C)c2-3)CC1.

What is the InChIKey of (16S)-16,19-difluoro-24-oxo-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,18,20,22,25-nonaene-23-carbonitrile?

The InChIKey is RMROQNYRYSQLTE-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H32F2N6O3/c1-4-26(42)39-12-14-40(15-13-39)31-21-17-24(35)29-27-23(34)8-5-9-25(27)44-16-6-7-20-10-11-37-28(19(2)3)30(20)41(32(21)38-29)33(43)22(31)18-36/h4-5,9-11,17,19,23H,1,6-8,12-16H2,2-3H3/t23-/m0/s1.

What are the key properties of (16S)-16,19-difluoro-24-oxo-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,18,20,22,25-nonaene-23-carbonitrile?

(16S)-16,19-difluoro-24-oxo-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,18,20,22,25-nonaene-23-carbonitrile has a molecular weight of 598.65 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (16S)-16,19-difluoro-24-oxo-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,18,20,22,25-nonaene-23-carbonitrile is sourced from PubChem (CID 167185743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).