(8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-8-amino-4-(difluoromethyl)-22-ethyl-18,18-dimethyl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione

C45H57F2N7O4 — CID 167596430

About (8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-8-amino-4-(difluoromethyl)-22-ethyl-18,18-dimethyl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione

(8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-8-amino-4-(difluoromethyl)-22-ethyl-18,18-dimethyl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione (PubChem CID 167596430) has the molecular formula C45H57F2N7O4 and a molecular weight of 797.99 g/mol. Its IUPAC name is (8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-8-amino-4-(difluoromethyl)-22-ethyl-18,18-dimethyl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione.

Molecular Properties

• Compound Name: (8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-8-amino-4-(difluoromethyl)-22-ethyl-18,18-dimethyl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione
• PubChem CID: 167596430
• Molecular Formula: C45H57F2N7O4
• Molecular Weight: 797.99 g/mol
• Exact Mass: 797.44
• IUPAC Name: (8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-8-amino-4-(difluoromethyl)-22-ethyl-18,18-dimethyl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione
• SMILES: CCn1c(-c2cc(N3CCN4CCOC[C@@H]4C3)cnc2C(C)C)c2c3cc(ccc31)-c1cc(cc(C(F)F)c1)C[C@H](N)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C45H57F2N7O4/c1-6-53-39-10-9-29-20-34(39)36(41(53)35-21-32(23-49-40(35)27(2)3)52-13-12-51-14-15-57-25-33(51)24-52)22-45(4,5)26-58-44(56)38-8-7-11-54(50-38)43(55)37(48)18-28-16-30(29)19-31(17-28)42(46)47/h9-10,16-17,19-21,23,27,33,37-38,42,50H,6-8,11-15,18,22,24-26,48H2,1-5H3/t33-,37-,38-/m0/s1
• InChIKey: PPFCQFFOQFUJIF-ZWGRPSGYSA-N
• XLogP: 6.46
• TPSA: 118.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.99
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-8-amino-4-(difluoromethyl)-22-ethyl-18,18-dimethyl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione?

The IUPAC name of (8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-8-amino-4-(difluoromethyl)-22-ethyl-18,18-dimethyl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione (CID 167596430) is (8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-8-amino-4-(difluoromethyl)-22-ethyl-18,18-dimethyl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione.

What is the SMILES notation for (8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-8-amino-4-(difluoromethyl)-22-ethyl-18,18-dimethyl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione?

The canonical SMILES for (8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-8-amino-4-(difluoromethyl)-22-ethyl-18,18-dimethyl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione is CCn1c(-c2cc(N3CCN4CCOC[C@@H]4C3)cnc2C(C)C)c2c3cc(ccc31)-c1cc(cc(C(F)F)c1)C[C@H](N)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-8-amino-4-(difluoromethyl)-22-ethyl-18,18-dimethyl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione?

The InChIKey is PPFCQFFOQFUJIF-ZWGRPSGYSA-N. The full InChI is InChI=1S/C45H57F2N7O4/c1-6-53-39-10-9-29-20-34(39)36(41(53)35-21-32(23-49-40(35)27(2)3)52-13-12-51-14-15-57-25-33(51)24-52)22-45(4,5)26-58-44(56)38-8-7-11-54(50-38)43(55)37(48)18-28-16-30(29)19-31(17-28)42(46)47/h9-10,16-17,19-21,23,27,33,37-38,42,50H,6-8,11-15,18,22,24-26,48H2,1-5H3/t33-,37-,38-/m0/s1.

What are the key properties of (8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-8-amino-4-(difluoromethyl)-22-ethyl-18,18-dimethyl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione?

(8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-8-amino-4-(difluoromethyl)-22-ethyl-18,18-dimethyl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione has a molecular weight of 797.99 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-8-amino-4-(difluoromethyl)-22-ethyl-18,18-dimethyl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione is sourced from PubChem (CID 167596430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).