(E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one

C27H30FN3O6 — CID 6449487

IUPAC(E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one
SMILESCC(COc1ccc(N2N=C3c4cc(F)ccc4CCC3CC2=O)cc1)N(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H26FN3O2.C4H4O4/c1-15(26(2)3)14-29-20-10-8-19(9-11-20)27-22(28)12-17-5-4-16-6-7-18(24)13-21(16)23(17)25-27;5-3(6)1-2-4(7)8/h6-11,13,15,17H,4-5,12,14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPPLRPYJPMYFNDI-WLHGVMLRSA-N
MW511.55 g/mol
LogP3.57
Rot. Bonds7

About (E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one

(E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one (PubChem CID 6449487) has the molecular formula C27H30FN3O6 and a molecular weight of 511.55 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one
PubChem CID6449487
Molecular FormulaC27H30FN3O6
Molecular Weight511.55 g/mol
Exact Mass511.21
IUPAC Name(E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one
SMILESCC(COc1ccc(N2N=C3c4cc(F)ccc4CCC3CC2=O)cc1)N(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H26FN3O2.C4H4O4/c1-15(26(2)3)14-29-20-10-8-19(9-11-20)27-22(28)12-17-5-4-16-6-7-18(24)13-21(16)23(17)25-27;5-3(6)1-2-4(7)8/h6-11,13,15,17H,4-5,12,14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPPLRPYJPMYFNDI-WLHGVMLRSA-N
XLogP3.57
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one?
The IUPAC name of (E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one (CID 6449487) is (E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one?
The canonical SMILES for (E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one is CC(COc1ccc(N2N=C3c4cc(F)ccc4CCC3CC2=O)cc1)N(C)C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one?
The InChIKey is PPLRPYJPMYFNDI-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H26FN3O2.C4H4O4/c1-15(26(2)3)14-29-20-10-8-19(9-11-20)27-22(28)12-17-5-4-16-6-7-18(24)13-21(16)23(17)25-27;5-3(6)1-2-4(7)8/h6-11,13,15,17H,4-5,12,14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one?
(E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one has a molecular weight of 511.55 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one is sourced from PubChem (CID 6449487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).