(E)-but-2-enedioic acid;2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one;hydrate

C27H32FN3O7 — CID 67887883

IUPAC(E)-but-2-enedioic acid;2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one;hydrate
SMILESCC(CN(C)C)Oc1ccc(N2N=C3c4cc(F)ccc4CCC3CC2=O)cc1.O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H26FN3O2.C4H4O4.H2O/c1-15(14-26(2)3)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);1H2/b;2-1+;
InChIKeyVHGLOARBNCWGEL-JITBQSAISA-N
MW529.57 g/mol
LogP2.75
Rot. Bonds7

About (E)-but-2-enedioic acid;2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one;hydrate

(E)-but-2-enedioic acid;2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one;hydrate (PubChem CID 67887883) has the molecular formula C27H32FN3O7 and a molecular weight of 529.57 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one;hydrate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one;hydrate
PubChem CID67887883
Molecular FormulaC27H32FN3O7
Molecular Weight529.57 g/mol
Exact Mass529.22
IUPAC Name(E)-but-2-enedioic acid;2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one;hydrate
SMILESCC(CN(C)C)Oc1ccc(N2N=C3c4cc(F)ccc4CCC3CC2=O)cc1.O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H26FN3O2.C4H4O4.H2O/c1-15(14-26(2)3)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);1H2/b;2-1+;
InChIKeyVHGLOARBNCWGEL-JITBQSAISA-N
XLogP2.75
TPSA151.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 52.75
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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Related Compounds

(E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one
CID 6449487
(Z)-but-2-enedioic acid;9-fluoro-2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one
CID 67887819
2-[4-[2-(diethylamino)ethoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one
CID 14987002
9-fluoro-2-[4-(2-morpholin-4-ylpropoxy)phenyl]-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one
CID 19825043
9-[2-(dimethylamino)propoxy]-2-(4-methylphenyl)-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one
CID 19825063
N-(3-oxo-2-phenyl-4,4a,5,6-tetrahydrobenzo[h]cinnolin-9-yl)acetamide
CID 70415987
10-fluoro-2-(4-fluorophenyl)-4,4a,5,6-tetrahydro-[1]benzothiepino[5,4-c]pyridazin-3-one
CID 14578888
2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-5H-thiochromeno[4,3-c]pyridazin-3-one
CID 19824961
2-[4-[3-(dimethylamino)-2-methylpropoxy]phenyl]-9-methyl-4a,5-dihydro-4H-thiochromeno[4,3-c]pyridazin-3-one
CID 19825032
2-[2-(4-methylphenyl)-3-oxo-4,4a,5,6-tetrahydrothieno[2,3-h]cinnolin-8-yl]ethyl acetate
CID 23353989
(2S)-3-(dimethylamino)-2-(4-fluorophenoxy)propanoic acid
CID 7453420
3-[[1-(4-fluorophenyl)-4,6-dioxopyridazine-3-carbonyl]-methylamino]-2-methylpropanoic acid
CID 166390659

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one;hydrate?
The IUPAC name of (E)-but-2-enedioic acid;2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one;hydrate (CID 67887883) is (E)-but-2-enedioic acid;2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one;hydrate.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one;hydrate?
The canonical SMILES for (E)-but-2-enedioic acid;2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one;hydrate is CC(CN(C)C)Oc1ccc(N2N=C3c4cc(F)ccc4CCC3CC2=O)cc1.O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one;hydrate?
The InChIKey is VHGLOARBNCWGEL-JITBQSAISA-N. The full InChI is InChI=1S/C23H26FN3O2.C4H4O4.H2O/c1-15(14-26(2)3)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);1H2/b;2-1+;.
What are the key properties of (E)-but-2-enedioic acid;2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one;hydrate?
(E)-but-2-enedioic acid;2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one;hydrate has a molecular weight of 529.57 g/mol, XLogP of 2.75, 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-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one;hydrate is sourced from PubChem (CID 67887883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).