(6S,8S,14S)-21-[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-9,15-dione

C42H57F3N8O6 — CID 166145569

About (6S,8S,14S)-21-[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-9,15-dione

(6S,8S,14S)-21-[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-9,15-dione (PubChem CID 166145569) has the molecular formula C42H57F3N8O6 and a molecular weight of 826.96 g/mol. Its IUPAC name is (6S,8S,14S)-21-[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-9,15-dione.

Molecular Properties

• Compound Name: (6S,8S,14S)-21-[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-9,15-dione
• PubChem CID: 166145569
• Molecular Formula: C42H57F3N8O6
• Molecular Weight: 826.96 g/mol
• Exact Mass: 826.44
• IUPAC Name: (6S,8S,14S)-21-[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-9,15-dione
• SMILES: CO[C@@H](C)c1ncc(N2CCN3CCOCC3C2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)N1CCO[C@@H](C[C@H](N)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C1
• InChI: InChI=1S/C42H57F3N8O6/c1-26(56-4)37-32(17-28(20-47-37)50-11-10-49-12-14-57-23-29(49)21-50)38-33-19-41(2,3)25-59-40(55)35-6-5-9-53(48-35)39(54)34(46)18-30-22-51(13-15-58-30)27-7-8-36(31(33)16-27)52(38)24-42(43,44)45/h7-8,16-17,20,26,29-30,34-35,48H,5-6,9-15,18-19,21-25,46H2,1-4H3/t26-,29?,30-,34-,35-/m0/s1
• InChIKey: XPICDRCNBDCLHZ-KTPCNFJDSA-N
• XLogP: 4.04
• TPSA: 139.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.96
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (6S,8S,14S)-21-[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-9,15-dione?

The IUPAC name of (6S,8S,14S)-21-[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-9,15-dione (CID 166145569) is (6S,8S,14S)-21-[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-9,15-dione.

What is the SMILES notation for (6S,8S,14S)-21-[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-9,15-dione?

The canonical SMILES for (6S,8S,14S)-21-[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-9,15-dione is CO[C@@H](C)c1ncc(N2CCN3CCOCC3C2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)N1CCO[C@@H](C[C@H](N)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C1.

What is the InChIKey of (6S,8S,14S)-21-[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-9,15-dione?

The InChIKey is XPICDRCNBDCLHZ-KTPCNFJDSA-N. The full InChI is InChI=1S/C42H57F3N8O6/c1-26(56-4)37-32(17-28(20-47-37)50-11-10-49-12-14-57-23-29(49)21-50)38-33-19-41(2,3)25-59-40(55)35-6-5-9-53(48-35)39(54)34(46)18-30-22-51(13-15-58-30)27-7-8-36(31(33)16-27)52(38)24-42(43,44)45/h7-8,16-17,20,26,29-30,34-35,48H,5-6,9-15,18-19,21-25,46H2,1-4H3/t26-,29?,30-,34-,35-/m0/s1.

What are the key properties of (6S,8S,14S)-21-[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-9,15-dione?

(6S,8S,14S)-21-[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-9,15-dione has a molecular weight of 826.96 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8S,14S)-21-[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-9,15-dione is sourced from PubChem (CID 166145569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).