22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,9-dihydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one

C33H36F2N6O5 — CID 167137327

About 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,9-dihydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one

22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,9-dihydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one (PubChem CID 167137327) has the molecular formula C33H36F2N6O5 and a molecular weight of 634.68 g/mol. Its IUPAC name is 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,9-dihydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one.

Molecular Properties

• Compound Name: 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,9-dihydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one
• PubChem CID: 167137327
• Molecular Formula: C33H36F2N6O5
• Molecular Weight: 634.68 g/mol
• Exact Mass: 634.27
• IUPAC Name: 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,9-dihydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCC(O)C(O)C2=C3C(C(C)C)NC=C2)C[C@H]1C
• InChI: InChI=1S/C33H36F2N6O5/c1-6-25(43)39-13-18(5)40(14-17(39)4)31-20-12-22(35)28-26-21(34)8-7-9-24(26)46-15-23(42)30(44)19-10-11-36-27(16(2)3)29(19)41(32(20)37-28)33(45)38-31/h6-12,16-18,23,27,30,36,42,44H,1,13-15H2,2-5H3/t17-,18+,23?,27?,30?/m1/s1
• InChIKey: IOXHBULNEJVAKF-PHZTZAFQSA-N
• XLogP: 2.82
• TPSA: 133.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.68
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
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 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,9-dihydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one?

The IUPAC name of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,9-dihydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one (CID 167137327) is 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,9-dihydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one.

What is the SMILES notation for 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,9-dihydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one?

The canonical SMILES for 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,9-dihydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCC(O)C(O)C2=C3C(C(C)C)NC=C2)C[C@H]1C.

What is the InChIKey of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,9-dihydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one?

The InChIKey is IOXHBULNEJVAKF-PHZTZAFQSA-N. The full InChI is InChI=1S/C33H36F2N6O5/c1-6-25(43)39-13-18(5)40(14-17(39)4)31-20-12-22(35)28-26-21(34)8-7-9-24(26)46-15-23(42)30(44)19-10-11-36-27(16(2)3)29(19)41(32(20)37-28)33(45)38-31/h6-12,16-18,23,27,30,36,42,44H,1,13-15H2,2-5H3/t17-,18+,23?,27?,30?/m1/s1.

What are the key properties of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,9-dihydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one?

22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,9-dihydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one has a molecular weight of 634.68 g/mol, XLogP of 2.82, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,9-dihydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one is sourced from PubChem (CID 167137327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).