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

C35H38F2N6O5 — CID 167137094

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

22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-9-ethoxy-16,19-difluoro-8-hydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one (PubChem CID 167137094) has the molecular formula C35H38F2N6O5 and a molecular weight of 660.72 g/mol. Its IUPAC name is 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-9-ethoxy-16,19-difluoro-8-hydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one.

Molecular Properties

• Compound Name: 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-9-ethoxy-16,19-difluoro-8-hydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one
• PubChem CID: 167137094
• Molecular Formula: C35H38F2N6O5
• Molecular Weight: 660.72 g/mol
• Exact Mass: 660.29
• IUPAC Name: 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-9-ethoxy-16,19-difluoro-8-hydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCC(OCC)C(O)c2ccnc(C(C)C)c2-3)C[C@H]1C
• InChI: InChI=1S/C35H38F2N6O5/c1-7-27(44)41-15-20(6)42(16-19(41)5)33-22-14-24(37)30-28-23(36)10-9-11-25(28)48-17-26(47-8-2)32(45)21-12-13-38-29(18(3)4)31(21)43(34(22)39-30)35(46)40-33/h7,9-14,18-20,26,32,45H,1,8,15-17H2,2-6H3/t19-,20+,26?,32?/m1/s1
• InChIKey: AYVXIRYUZLMELS-VKIBGUKASA-N
• XLogP: 4.69
• TPSA: 122.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.72
LogP ≤ 5	4.69
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 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-9-ethoxy-16,19-difluoro-8-hydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one?

The IUPAC name of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-9-ethoxy-16,19-difluoro-8-hydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one (CID 167137094) is 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-9-ethoxy-16,19-difluoro-8-hydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one.

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

The canonical SMILES for 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-9-ethoxy-16,19-difluoro-8-hydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCC(OCC)C(O)c2ccnc(C(C)C)c2-3)C[C@H]1C.

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

The InChIKey is AYVXIRYUZLMELS-VKIBGUKASA-N. The full InChI is InChI=1S/C35H38F2N6O5/c1-7-27(44)41-15-20(6)42(16-19(41)5)33-22-14-24(37)30-28-23(36)10-9-11-25(28)48-17-26(47-8-2)32(45)21-12-13-38-29(18(3)4)31(21)43(34(22)39-30)35(46)40-33/h7,9-14,18-20,26,32,45H,1,8,15-17H2,2-6H3/t19-,20+,26?,32?/m1/s1.

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

22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-9-ethoxy-16,19-difluoro-8-hydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one has a molecular weight of 660.72 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 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]-9-ethoxy-16,19-difluoro-8-hydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one is sourced from PubChem (CID 167137094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).