(9S,12R)-11-ethyl-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(8S,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,12R)-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(9S,12R)-3-fluoro-12-methyl-11-propyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene

C88H106F4N24O4 — CID 157248373

About (9S,12R)-11-ethyl-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(8S,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,12R)-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(9S,12R)-3-fluoro-12-methyl-11-propyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene

(9S,12R)-11-ethyl-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(8S,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,12R)-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(9S,12R)-3-fluoro-12-methyl-11-propyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene (PubChem CID 157248373) has the molecular formula C88H106F4N24O4 and a molecular weight of 1639.97 g/mol. Its IUPAC name is (9S,12R)-11-ethyl-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(8S,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,12R)-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(9S,12R)-3-fluoro-12-methyl-11-propyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene.

Molecular Properties

• Compound Name: (9S,12R)-11-ethyl-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(8S,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,12R)-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(9S,12R)-3-fluoro-12-methyl-11-propyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
• PubChem CID: 157248373
• Molecular Formula: C88H106F4N24O4
• Molecular Weight: 1639.97 g/mol
• Exact Mass: 1638.88
• IUPAC Name: (9S,12R)-11-ethyl-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(8S,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,12R)-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(9S,12R)-3-fluoro-12-methyl-11-propyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
• SMILES: CCCN1C[C@H]2COc3ccc(F)c(c3)-c3cnn4ccc(nc34)NCCN2C[C@H]1C.CCN1C[C@H]2COc3ccc(F)c(c3)-c3cnn4ccc(nc34)NCCN2C[C@H]1C.CN1CCN2C[C@@H](CN3CCC[C@H]3C2)Oc2ccc(F)c(c2)-c2cnn3ccc1nc23.C[C@@H]1CN2CCNc3ccn4ncc(c4n3)-c3cc(ccc3F)OC[C@@H]2CN1
• InChI: InChI=1S/C23H27FN6O.C23H29FN6O.C22H27FN6O.C20H23FN6O/c1-27-9-10-28-13-16-3-2-7-29(16)15-18(14-28)31-17-4-5-21(24)19(11-17)20-12-25-30-8-6-22(27)26-23(20)30;1-3-8-28-14-17-15-31-18-4-5-21(24)19(11-18)20-12-26-30-9-6-22(27-23(20)30)25-7-10-29(17)13-16(28)2;1-3-27-13-16-14-30-17-4-5-20(23)18(10-17)19-11-25-29-8-6-21(26-22(19)29)24-7-9-28(16)12-15(27)2;1-13-11-26-7-5-22-19-4-6-27-20(25-19)17(10-24-27)16-8-15(2-3-18(16)21)28-12-14(26)9-23-13/h4-6,8,11-12,16,18H,2-3,7,9-10,13-15H2,1H3;4-6,9,11-12,16-17H,3,7-8,10,13-15H2,1-2H3,(H,25,27);4-6,8,10-11,15-16H,3,7,9,12-14H2,1-2H3,(H,24,26);2-4,6,8,10,13-14,23H,5,7,9,11-12H2,1H3,(H,22,25)/t16-,18-;16-,17+;15-,16+;13-,14+/m0111/s1
• InChIKey: AWAZELASIYXELN-HVVAKFOJSA-N
• XLogP: 10.37
• TPSA: 231.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 3
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1639.97
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (9S,12R)-11-ethyl-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(8S,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,12R)-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(9S,12R)-3-fluoro-12-methyl-11-propyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene?

The IUPAC name of (9S,12R)-11-ethyl-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(8S,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,12R)-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(9S,12R)-3-fluoro-12-methyl-11-propyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene (CID 157248373) is (9S,12R)-11-ethyl-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(8S,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,12R)-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(9S,12R)-3-fluoro-12-methyl-11-propyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene.

What is the SMILES notation for (9S,12R)-11-ethyl-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(8S,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,12R)-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(9S,12R)-3-fluoro-12-methyl-11-propyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene?

The canonical SMILES for (9S,12R)-11-ethyl-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(8S,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,12R)-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(9S,12R)-3-fluoro-12-methyl-11-propyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene is CCCN1C[C@H]2COc3ccc(F)c(c3)-c3cnn4ccc(nc34)NCCN2C[C@H]1C.CCN1C[C@H]2COc3ccc(F)c(c3)-c3cnn4ccc(nc34)NCCN2C[C@H]1C.CN1CCN2C[C@@H](CN3CCC[C@H]3C2)Oc2ccc(F)c(c2)-c2cnn3ccc1nc23.C[C@@H]1CN2CCNc3ccn4ncc(c4n3)-c3cc(ccc3F)OC[C@@H]2CN1.

What is the InChIKey of (9S,12R)-11-ethyl-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(8S,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,12R)-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(9S,12R)-3-fluoro-12-methyl-11-propyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene?

The InChIKey is AWAZELASIYXELN-HVVAKFOJSA-N. The full InChI is InChI=1S/C23H27FN6O.C23H29FN6O.C22H27FN6O.C20H23FN6O/c1-27-9-10-28-13-16-3-2-7-29(16)15-18(14-28)31-17-4-5-21(24)19(11-17)20-12-25-30-8-6-22(27)26-23(20)30;1-3-8-28-14-17-15-31-18-4-5-21(24)19(11-18)20-12-26-30-9-6-22(27-23(20)30)25-7-10-29(17)13-16(28)2;1-3-27-13-16-14-30-17-4-5-20(23)18(10-17)19-11-25-29-8-6-21(26-22(19)29)24-7-9-28(16)12-15(27)2;1-13-11-26-7-5-22-19-4-6-27-20(25-19)17(10-24-27)16-8-15(2-3-18(16)21)28-12-14(26)9-23-13/h4-6,8,11-12,16,18H,2-3,7,9-10,13-15H2,1H3;4-6,9,11-12,16-17H,3,7-8,10,13-15H2,1-2H3,(H,25,27);4-6,8,10-11,15-16H,3,7,9,12-14H2,1-2H3,(H,24,26);2-4,6,8,10,13-14,23H,5,7,9,11-12H2,1H3,(H,22,25)/t16-,18-;16-,17+;15-,16+;13-,14+/m0111/s1.

What are the key properties of (9S,12R)-11-ethyl-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(8S,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,12R)-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(9S,12R)-3-fluoro-12-methyl-11-propyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene?

(9S,12R)-11-ethyl-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(8S,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,12R)-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(9S,12R)-3-fluoro-12-methyl-11-propyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene has a molecular weight of 1639.97 g/mol, XLogP of 10.37, 3 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,12R)-11-ethyl-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(8S,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,12R)-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(9S,12R)-3-fluoro-12-methyl-11-propyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene is sourced from PubChem (CID 157248373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).