(12Z,16R)-8-fluoro-21-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-16-methyl-6,19-bis(trifluoromethyl)-17,24-dioxa-3,4,22-triazapentacyclo[16.3.1.12,5.17,11.013,15]tetracosa-1(21),2,4,7,9,11(23),12,18(22),19-nonaen-6-ol

C27H25F7N4O5 — CID 162726574

About (12Z,16R)-8-fluoro-21-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-16-methyl-6,19-bis(trifluoromethyl)-17,24-dioxa-3,4,22-triazapentacyclo[16.3.1.12,5.17,11.013,15]tetracosa-1(21),2,4,7,9,11(23),12,18(22),19-nonaen-6-ol

(12Z,16R)-8-fluoro-21-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-16-methyl-6,19-bis(trifluoromethyl)-17,24-dioxa-3,4,22-triazapentacyclo[16.3.1.12,5.17,11.013,15]tetracosa-1(21),2,4,7,9,11(23),12,18(22),19-nonaen-6-ol (PubChem CID 162726574) has the molecular formula C27H25F7N4O5 and a molecular weight of 618.51 g/mol. Its IUPAC name is (12Z,16R)-8-fluoro-21-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-16-methyl-6,19-bis(trifluoromethyl)-17,24-dioxa-3,4,22-triazapentacyclo[16.3.1.12,5.17,11.013,15]tetracosa-1(21),2,4,7,9,11(23),12,18(22),19-nonaen-6-ol.

Molecular Properties

• Compound Name: (12Z,16R)-8-fluoro-21-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-16-methyl-6,19-bis(trifluoromethyl)-17,24-dioxa-3,4,22-triazapentacyclo[16.3.1.12,5.17,11.013,15]tetracosa-1(21),2,4,7,9,11(23),12,18(22),19-nonaen-6-ol
• PubChem CID: 162726574
• Molecular Formula: C27H25F7N4O5
• Molecular Weight: 618.51 g/mol
• Exact Mass: 618.17
• IUPAC Name: (12Z,16R)-8-fluoro-21-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-16-methyl-6,19-bis(trifluoromethyl)-17,24-dioxa-3,4,22-triazapentacyclo[16.3.1.12,5.17,11.013,15]tetracosa-1(21),2,4,7,9,11(23),12,18(22),19-nonaen-6-ol
• SMILES: C[C@H]1Oc2nc(c(NC(O)OC(C)(C)C)cc2C(F)(F)F)-c2nnc(o2)C(O)(C(F)(F)F)c2cc(ccc2F)/C=C2/CC21
• InChI: InChI=1S/C27H25F7N4O5/c1-11-14-9-13(14)7-12-5-6-17(28)15(8-12)25(40,27(32,33)34)22-38-37-21(42-22)19-18(35-23(39)43-24(2,3)4)10-16(26(29,30)31)20(36-19)41-11/h5-8,10-11,14,23,35,39-40H,9H2,1-4H3/b13-7-/t11-,14?,23?,25?/m1/s1
• InChIKey: KGEWOIIUHFCWLC-YXDFVYGCSA-N
• XLogP: 5.77
• TPSA: 122.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.51
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12Z,16R)-8-fluoro-21-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-16-methyl-6,19-bis(trifluoromethyl)-17,24-dioxa-3,4,22-triazapentacyclo[16.3.1.12,5.17,11.013,15]tetracosa-1(21),2,4,7,9,11(23),12,18(22),19-nonaen-6-ol?

The IUPAC name of (12Z,16R)-8-fluoro-21-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-16-methyl-6,19-bis(trifluoromethyl)-17,24-dioxa-3,4,22-triazapentacyclo[16.3.1.12,5.17,11.013,15]tetracosa-1(21),2,4,7,9,11(23),12,18(22),19-nonaen-6-ol (CID 162726574) is (12Z,16R)-8-fluoro-21-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-16-methyl-6,19-bis(trifluoromethyl)-17,24-dioxa-3,4,22-triazapentacyclo[16.3.1.12,5.17,11.013,15]tetracosa-1(21),2,4,7,9,11(23),12,18(22),19-nonaen-6-ol.

What is the SMILES notation for (12Z,16R)-8-fluoro-21-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-16-methyl-6,19-bis(trifluoromethyl)-17,24-dioxa-3,4,22-triazapentacyclo[16.3.1.12,5.17,11.013,15]tetracosa-1(21),2,4,7,9,11(23),12,18(22),19-nonaen-6-ol?

The canonical SMILES for (12Z,16R)-8-fluoro-21-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-16-methyl-6,19-bis(trifluoromethyl)-17,24-dioxa-3,4,22-triazapentacyclo[16.3.1.12,5.17,11.013,15]tetracosa-1(21),2,4,7,9,11(23),12,18(22),19-nonaen-6-ol is C[C@H]1Oc2nc(c(NC(O)OC(C)(C)C)cc2C(F)(F)F)-c2nnc(o2)C(O)(C(F)(F)F)c2cc(ccc2F)/C=C2/CC21.

What is the InChIKey of (12Z,16R)-8-fluoro-21-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-16-methyl-6,19-bis(trifluoromethyl)-17,24-dioxa-3,4,22-triazapentacyclo[16.3.1.12,5.17,11.013,15]tetracosa-1(21),2,4,7,9,11(23),12,18(22),19-nonaen-6-ol?

The InChIKey is KGEWOIIUHFCWLC-YXDFVYGCSA-N. The full InChI is InChI=1S/C27H25F7N4O5/c1-11-14-9-13(14)7-12-5-6-17(28)15(8-12)25(40,27(32,33)34)22-38-37-21(42-22)19-18(35-23(39)43-24(2,3)4)10-16(26(29,30)31)20(36-19)41-11/h5-8,10-11,14,23,35,39-40H,9H2,1-4H3/b13-7-/t11-,14?,23?,25?/m1/s1.

What are the key properties of (12Z,16R)-8-fluoro-21-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-16-methyl-6,19-bis(trifluoromethyl)-17,24-dioxa-3,4,22-triazapentacyclo[16.3.1.12,5.17,11.013,15]tetracosa-1(21),2,4,7,9,11(23),12,18(22),19-nonaen-6-ol?

(12Z,16R)-8-fluoro-21-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-16-methyl-6,19-bis(trifluoromethyl)-17,24-dioxa-3,4,22-triazapentacyclo[16.3.1.12,5.17,11.013,15]tetracosa-1(21),2,4,7,9,11(23),12,18(22),19-nonaen-6-ol has a molecular weight of 618.51 g/mol, XLogP of 5.77, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (12Z,16R)-8-fluoro-21-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-16-methyl-6,19-bis(trifluoromethyl)-17,24-dioxa-3,4,22-triazapentacyclo[16.3.1.12,5.17,11.013,15]tetracosa-1(21),2,4,7,9,11(23),12,18(22),19-nonaen-6-ol is sourced from PubChem (CID 162726574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).