3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one

C33H34F2N6O3 — CID 165023201

About 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one

3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one (PubChem CID 165023201) has the molecular formula C33H34F2N6O3 and a molecular weight of 600.67 g/mol. Its IUPAC name is 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one.

Molecular Properties

• Compound Name: 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one
• PubChem CID: 165023201
• Molecular Formula: C33H34F2N6O3
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.27
• IUPAC Name: 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2cc(ccc2F)OCCCCc2ccnc(C(C)C)c2-3)[C@@H](C)C1
• InChI: InChI=1S/C33H34F2N6O3/c1-5-27(42)39-13-14-40(20(4)18-39)31-24-17-26(35)29-23-16-22(9-10-25(23)34)44-15-7-6-8-21-11-12-36-28(19(2)3)30(21)41(32(24)37-29)33(43)38-31/h5,9-12,16-17,19-20H,1,6-8,13-15,18H2,2-4H3/t20-/m0/s1
• InChIKey: JFPWLVTZUKNHII-FQEVSTJZSA-N
• XLogP: 5.18
• TPSA: 93.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	5.18
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 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one?

The IUPAC name of 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one (CID 165023201) is 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one.

What is the SMILES notation for 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one?

The canonical SMILES for 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2cc(ccc2F)OCCCCc2ccnc(C(C)C)c2-3)[C@@H](C)C1.

What is the InChIKey of 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one?

The InChIKey is JFPWLVTZUKNHII-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H34F2N6O3/c1-5-27(42)39-13-14-40(20(4)18-39)31-24-17-26(35)29-23-16-22(9-10-25(23)34)44-15-7-6-8-21-11-12-36-28(19(2)3)30(21)41(32(24)37-29)33(43)38-31/h5,9-12,16-17,19-20H,1,6-8,13-15,18H2,2-4H3/t20-/m0/s1.

What are the key properties of 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one?

3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one has a molecular weight of 600.67 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one is sourced from PubChem (CID 165023201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).