(7S,14S)-7-amino-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-8,15-dione

C40H50F2N8O4S — CID 176804405

About (7S,14S)-7-amino-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-8,15-dione

(7S,14S)-7-amino-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-8,15-dione (PubChem CID 176804405) has the molecular formula C40H50F2N8O4S and a molecular weight of 776.95 g/mol. Its IUPAC name is (7S,14S)-7-amino-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-8,15-dione.

Molecular Properties

• Compound Name: (7S,14S)-7-amino-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-8,15-dione
• PubChem CID: 176804405
• Molecular Formula: C40H50F2N8O4S
• Molecular Weight: 776.95 g/mol
• Exact Mass: 776.36
• IUPAC Name: (7S,14S)-7-amino-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-8,15-dione
• SMILES: CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](N)C(=O)N1CC3C([C@H](N1)C(=O)OCC(C)(C)C2)C3(F)F
• InChI: InChI=1S/C40H50F2N8O4S/c1-7-49-31-9-8-23-14-25(31)27(36(49)26-15-24(18-44-34(26)22(2)53-6)48-12-10-47(5)11-13-48)17-39(3,4)21-54-38(52)35-33-28(40(33,41)42)19-50(46-35)37(51)29(43)16-32-45-30(23)20-55-32/h8-9,14-15,18,20,22,28-29,33,35,46H,7,10-13,16-17,19,21,43H2,1-6H3/t22-,28?,29-,33?,35-/m0/s1
• InChIKey: CXHNRVYAVCZXPX-ZAYLONTOSA-N
• XLogP: 4.90
• TPSA: 131.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.95
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (7S,14S)-7-amino-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-8,15-dione?

The IUPAC name of (7S,14S)-7-amino-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-8,15-dione (CID 176804405) is (7S,14S)-7-amino-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-8,15-dione.

What is the SMILES notation for (7S,14S)-7-amino-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-8,15-dione?

The canonical SMILES for (7S,14S)-7-amino-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-8,15-dione is CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](N)C(=O)N1CC3C([C@H](N1)C(=O)OCC(C)(C)C2)C3(F)F.

What is the InChIKey of (7S,14S)-7-amino-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-8,15-dione?

The InChIKey is CXHNRVYAVCZXPX-ZAYLONTOSA-N. The full InChI is InChI=1S/C40H50F2N8O4S/c1-7-49-31-9-8-23-14-25(31)27(36(49)26-15-24(18-44-34(26)22(2)53-6)48-12-10-47(5)11-13-48)17-39(3,4)21-54-38(52)35-33-28(40(33,41)42)19-50(46-35)37(51)29(43)16-32-45-30(23)20-55-32/h8-9,14-15,18,20,22,28-29,33,35,46H,7,10-13,16-17,19,21,43H2,1-6H3/t22-,28?,29-,33?,35-/m0/s1.

What are the key properties of (7S,14S)-7-amino-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-8,15-dione?

(7S,14S)-7-amino-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-8,15-dione has a molecular weight of 776.95 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,14S)-7-amino-22-ethyl-12,12-difluoro-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaene-8,15-dione is sourced from PubChem (CID 176804405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).