(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

C28H32FN3O7 — CID 67887819

IUPAC(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
SMILESCC(C)NCC(O)COc1ccc(N2N=C3c4cc(F)ccc4CCC3CC2=O)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H28FN3O3.C4H4O4/c1-15(2)26-13-20(29)14-31-21-9-7-19(8-10-21)28-23(30)11-17-4-3-16-5-6-18(25)12-22(16)24(17)27-28;5-3(6)1-2-4(7)8/h5-10,12,15,17,20,26,29H,3-4,11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyLOMOJIKRWHTPKS-BTJKTKAUSA-N
MW541.58 g/mol
LogP2.98
Rot. Bonds9

About (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

(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 (PubChem CID 67887819) has the molecular formula C28H32FN3O7 and a molecular weight of 541.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67887819
Molecular FormulaC28H32FN3O7
Molecular Weight541.58 g/mol
Exact Mass541.22
IUPAC Name(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
SMILESCC(C)NCC(O)COc1ccc(N2N=C3c4cc(F)ccc4CCC3CC2=O)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H28FN3O3.C4H4O4/c1-15(2)26-13-20(29)14-31-21-9-7-19(8-10-21)28-23(30)11-17-4-3-16-5-6-18(25)12-22(16)24(17)27-28;5-3(6)1-2-4(7)8/h5-10,12,15,17,20,26,29H,3-4,11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyLOMOJIKRWHTPKS-BTJKTKAUSA-N
XLogP2.98
TPSA148.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
(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
9-fluoro-2-[4-(2-morpholin-4-ylpropoxy)phenyl]-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one
CID 19825043
2-[4-[2-(diethylamino)ethoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one
CID 14987002
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-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-N-methylpropanamide
CID 61464487
1-(4-fluorophenoxy)-3-(1-hydroxypropan-2-ylamino)propan-2-ol
CID 60909045
(Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol
CID 158038084
N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CID 4883
(Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-[(E)-3-pyrazol-1-ylprop-1-enyl]phenoxy]propan-2-ol
CID 70443448
(2R)-1-(4-morpholin-4-ylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 125487728

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)NCC(O)COc1ccc(N2N=C3c4cc(F)ccc4CCC3CC2=O)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (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?
The InChIKey is LOMOJIKRWHTPKS-BTJKTKAUSA-N. The full InChI is InChI=1S/C24H28FN3O3.C4H4O4/c1-15(2)26-13-20(29)14-31-21-9-7-19(8-10-21)28-23(30)11-17-4-3-16-5-6-18(25)12-22(16)24(17)27-28;5-3(6)1-2-4(7)8/h5-10,12,15,17,20,26,29H,3-4,11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (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?
(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 has a molecular weight of 541.58 g/mol, XLogP of 2.98, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67887819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).