(2,3,5,6-tetrafluorophenyl) 8-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]-8-oxooctanoate

C33H30F5N3O4 — CID 171814408

IUPAC(2,3,5,6-tetrafluorophenyl) 8-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]-8-oxooctanoate
SMILESCN(Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1)C(=O)CCCCCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C33H30F5N3O4/c1-41(26(42)6-4-2-3-5-7-27(43)45-32-29(37)23(35)16-24(36)30(32)38)17-18-8-10-19(11-9-18)31-21-12-13-39-33(44)22-14-20(34)15-25(40-31)28(21)22/h8-11,14-16,40H,2-7,12-13,17H2,1H3,(H,39,44)
InChIKeyZPQMTEGSSZLGKN-UHFFFAOYSA-N
MW627.61 g/mol
LogP6.72
Rot. Bonds11

About (2,3,5,6-tetrafluorophenyl) 8-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]-8-oxooctanoate

(2,3,5,6-tetrafluorophenyl) 8-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]-8-oxooctanoate (PubChem CID 171814408) has the molecular formula C33H30F5N3O4 and a molecular weight of 627.61 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 8-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]-8-oxooctanoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 8-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]-8-oxooctanoate
PubChem CID171814408
Molecular FormulaC33H30F5N3O4
Molecular Weight627.61 g/mol
Exact Mass627.22
IUPAC Name(2,3,5,6-tetrafluorophenyl) 8-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]-8-oxooctanoate
SMILESCN(Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1)C(=O)CCCCCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C33H30F5N3O4/c1-41(26(42)6-4-2-3-5-7-27(43)45-32-29(37)23(35)16-24(36)30(32)38)17-18-8-10-19(11-9-18)31-21-12-13-39-33(44)22-14-20(34)15-25(40-31)28(21)22/h8-11,14-16,40H,2-7,12-13,17H2,1H3,(H,39,44)
InChIKeyZPQMTEGSSZLGKN-UHFFFAOYSA-N
XLogP6.72
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.61
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,5,6-tetrafluorophenyl) 8-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]-8-oxooctanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 8-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]-8-oxooctanoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 8-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]-8-oxooctanoate (CID 171814408) is (2,3,5,6-tetrafluorophenyl) 8-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]-8-oxooctanoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 8-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]-8-oxooctanoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 8-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]-8-oxooctanoate is CN(Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1)C(=O)CCCCCCC(=O)Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 8-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]-8-oxooctanoate?
The InChIKey is ZPQMTEGSSZLGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F5N3O4/c1-41(26(42)6-4-2-3-5-7-27(43)45-32-29(37)23(35)16-24(36)30(32)38)17-18-8-10-19(11-9-18)31-21-12-13-39-33(44)22-14-20(34)15-25(40-31)28(21)22/h8-11,14-16,40H,2-7,12-13,17H2,1H3,(H,39,44).
What are the key properties of (2,3,5,6-tetrafluorophenyl) 8-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]-8-oxooctanoate?
(2,3,5,6-tetrafluorophenyl) 8-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]-8-oxooctanoate has a molecular weight of 627.61 g/mol, XLogP of 6.72, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 8-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]-8-oxooctanoate is sourced from PubChem (CID 171814408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).