3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-11-oxa-7,15,18,20,25-pentazapentacyclo[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

C32H33F2N7O3 — CID 164773317

About 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-11-oxa-7,15,18,20,25-pentazapentacyclo[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-11-oxa-7,15,18,20,25-pentazapentacyclo[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 164773317) has the molecular formula C32H33F2N7O3 and a molecular weight of 601.66 g/mol. Its IUPAC name is 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-11-oxa-7,15,18,20,25-pentazapentacyclo[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-11-oxa-7,15,18,20,25-pentazapentacyclo[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: 164773317
• Molecular Formula: C32H33F2N7O3
• Molecular Weight: 601.66 g/mol
• Exact Mass: 601.26
• IUPAC Name: 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-11-oxa-7,15,18,20,25-pentazapentacyclo[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)NCCCOc2ccnc(C(C)C)c2-3)[C@@H](C)C1
• InChI: InChI=1S/C32H33F2N7O3/c1-5-26(42)39-12-13-40(19(4)17-39)30-22-16-24(34)28-21-15-20(7-8-23(21)33)35-10-6-14-44-25-9-11-36-27(18(2)3)29(25)41(31(22)37-28)32(43)38-30/h5,7-9,11,15-16,18-19,35H,1,6,10,12-14,17H2,2-4H3/t19-/m0/s1
• InChIKey: LHUUQIBVPUWCGC-IBGZPJMESA-N
• XLogP: 4.66
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.66
LogP ≤ 5	4.66
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 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-11-oxa-7,15,18,20,25-pentazapentacyclo[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-11-oxa-7,15,18,20,25-pentazapentacyclo[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 164773317) is 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-11-oxa-7,15,18,20,25-pentazapentacyclo[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-11-oxa-7,15,18,20,25-pentazapentacyclo[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-11-oxa-7,15,18,20,25-pentazapentacyclo[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)NCCCOc2ccnc(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-11-oxa-7,15,18,20,25-pentazapentacyclo[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 LHUUQIBVPUWCGC-IBGZPJMESA-N. The full InChI is InChI=1S/C32H33F2N7O3/c1-5-26(42)39-12-13-40(19(4)17-39)30-22-16-24(34)28-21-15-20(7-8-23(21)33)35-10-6-14-44-25-9-11-36-27(18(2)3)29(25)41(31(22)37-28)32(43)38-30/h5,7-9,11,15-16,18-19,35H,1,6,10,12-14,17H2,2-4H3/t19-/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-11-oxa-7,15,18,20,25-pentazapentacyclo[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-11-oxa-7,15,18,20,25-pentazapentacyclo[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 601.66 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 9 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-11-oxa-7,15,18,20,25-pentazapentacyclo[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 164773317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).