(9S)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C33H30F3N3O7S2 — CID 78581040

About (9S)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(9S)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 78581040) has the molecular formula C33H30F3N3O7S2 and a molecular weight of 701.74 g/mol. Its IUPAC name is (9S)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

• Compound Name: (9S)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• PubChem CID: 78581040
• Molecular Formula: C33H30F3N3O7S2
• Molecular Weight: 701.74 g/mol
• Exact Mass: 701.15
• IUPAC Name: (9S)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: COc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6cccc(C(F)(F)F)c6)C(=O)C45)C23)ccc1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C33H30F3N3O7S2/c1-44-21-11-15(5-6-20(21)46-14-22(40)38-7-9-45-10-8-38)23-24-18-13-19(27(24)47-29-28(23)48-32(43)37-29)26-25(18)30(41)39(31(26)42)17-4-2-3-16(12-17)33(34,35)36/h2-6,11-12,18-19,23-27H,7-10,13-14H2,1H3,(H,37,43)
• InChIKey: NEVOHPOKPABNRG-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 118.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.74
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The IUPAC name of (9S)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 78581040) is (9S)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

What is the SMILES notation for (9S)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The canonical SMILES for (9S)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is COc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6cccc(C(F)(F)F)c6)C(=O)C45)C23)ccc1OCC(=O)N1CCOCC1.

What is the InChIKey of (9S)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The InChIKey is NEVOHPOKPABNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N3O7S2/c1-44-21-11-15(5-6-20(21)46-14-22(40)38-7-9-45-10-8-38)23-24-18-13-19(27(24)47-29-28(23)48-32(43)37-29)26-25(18)30(41)39(31(26)42)17-4-2-3-16(12-17)33(34,35)36/h2-6,11-12,18-19,23-27H,7-10,13-14H2,1H3,(H,37,43).

What are the key properties of (9S)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

(9S)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 701.74 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 78581040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).