sodium;acetic acid;2-amino-4-fluorobenzoic acid;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]quinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoroquinazolin-4-amine;bis(7-fluoro-3H-quinazolin-4-one);methane;methanimidamide;methanolate;propan-2-ol;thionyl dichloride

C89H96Cl4F7N16NaO17S — CID 159273883

IUPACsodium;acetic acid;2-amino-4-fluorobenzoic acid;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]quinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoroquinazolin-4-amine;bis(7-fluoro-3H-quinazolin-4-one);methane;methanimidamide;methanolate;propan-2-ol;thionyl dichloride
SMILESC.C.C.C.CC(=O)O.CC(C)O.COc1ccc(CN(c2ccc(F)c(Cl)c2)c2ncnc3cc(CO)ccc23)cc1OC.COc1ccc(CN(c2ccc(F)c(Cl)c2)c2ncnc3cc(F)ccc23)cc1OC.C[O-].NOOc1cc2c(=O)[nH]cnc2cc1F.Nc1cc(F)ccc1C(=O)O.O=S(Cl)Cl.O=c1[nH]cnc2cc(F)ccc12.O=c1[nH]cnc2cc(F)ccc12.[H]/N=C/N.[Na+]
InChIInChI=1S/C24H21ClFN3O3.C23H18ClF2N3O2.C8H6FN3O3.2C8H5FN2O.C7H6FNO2.C3H8O.C2H4O2.CH4N2.CH3O.4CH4.Cl2OS.Na/c1-31-22-8-4-15(10-23(22)32-2)12-29(17-5-7-20(26)19(25)11-17)24-18-6-3-16(13-30)9-21(18)27-14-28-24;1-30-21-8-3-14(9-22(21)31-2)12-29(16-5-7-19(26)18(24)11-16)23-17-6-4-15(25)10-20(17)27-13-28-23;9-5-2-6-4(1-7(5)14-15-10)8(13)12-3-11-6;2*9-5-1-2-6-7(3-5)10-4-11-8(6)12;8-4-1-2-5(7(10)11)6(9)3-4;1-3(2)4;1-2(3)4;2-1-3;1-2;;;;;1-4(2)3;/h3-11,14,30H,12-13H2,1-2H3;3-11,13H,12H2,1-2H3;1-3H,10H2,(H,11,12,13);2*1-4H,(H,10,11,12);1-3H,9H2,(H,10,11);3-4H,1-2H3;1H3,(H,3,4);1H,(H3,2,3);1H3;4*1H4;;/q;;;;;;;;;-1;;;;;;+1
InChIKeyRXYASWQKHVBCQP-UHFFFAOYSA-N
MW1991.70 g/mol
LogP14.26
Rot. Bonds16

About sodium;acetic acid;2-amino-4-fluorobenzoic acid;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]quinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoroquinazolin-4-amine;bis(7-fluoro-3H-quinazolin-4-one);methane;methanimidamide;methanolate;propan-2-ol;thionyl dichloride

sodium;acetic acid;2-amino-4-fluorobenzoic acid;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]quinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoroquinazolin-4-amine;bis(7-fluoro-3H-quinazolin-4-one);methane;methanimidamide;methanolate;propan-2-ol;thionyl dichloride (PubChem CID 159273883) has the molecular formula C89H96Cl4F7N16NaO17S and a molecular weight of 1991.70 g/mol. Its IUPAC name is sodium;acetic acid;2-amino-4-fluorobenzoic acid;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]quinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoroquinazolin-4-amine;bis(7-fluoro-3H-quinazolin-4-one);methane;methanimidamide;methanolate;propan-2-ol;thionyl dichloride.

Molecular Properties

Compound Namesodium;acetic acid;2-amino-4-fluorobenzoic acid;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]quinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoroquinazolin-4-amine;bis(7-fluoro-3H-quinazolin-4-one);methane;methanimidamide;methanolate;propan-2-ol;thionyl dichloride
PubChem CID159273883
Molecular FormulaC89H96Cl4F7N16NaO17S
Molecular Weight1991.70 g/mol
Exact Mass1988.54
IUPAC Namesodium;acetic acid;2-amino-4-fluorobenzoic acid;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]quinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoroquinazolin-4-amine;bis(7-fluoro-3H-quinazolin-4-one);methane;methanimidamide;methanolate;propan-2-ol;thionyl dichloride
SMILESC.C.C.C.CC(=O)O.CC(C)O.COc1ccc(CN(c2ccc(F)c(Cl)c2)c2ncnc3cc(CO)ccc23)cc1OC.COc1ccc(CN(c2ccc(F)c(Cl)c2)c2ncnc3cc(F)ccc23)cc1OC.C[O-].NOOc1cc2c(=O)[nH]cnc2cc1F.Nc1cc(F)ccc1C(=O)O.O=S(Cl)Cl.O=c1[nH]cnc2cc(F)ccc12.O=c1[nH]cnc2cc(F)ccc12.[H]/N=C/N.[Na+]
InChIInChI=1S/C24H21ClFN3O3.C23H18ClF2N3O2.C8H6FN3O3.2C8H5FN2O.C7H6FNO2.C3H8O.C2H4O2.CH4N2.CH3O.4CH4.Cl2OS.Na/c1-31-22-8-4-15(10-23(22)32-2)12-29(17-5-7-20(26)19(25)11-17)24-18-6-3-16(13-30)9-21(18)27-14-28-24;1-30-21-8-3-14(9-22(21)31-2)12-29(16-5-7-19(26)18(24)11-16)23-17-6-4-15(25)10-20(17)27-13-28-23;9-5-2-6-4(1-7(5)14-15-10)8(13)12-3-11-6;2*9-5-1-2-6-7(3-5)10-4-11-8(6)12;8-4-1-2-5(7(10)11)6(9)3-4;1-3(2)4;1-2(3)4;2-1-3;1-2;;;;;1-4(2)3;/h3-11,14,30H,12-13H2,1-2H3;3-11,13H,12H2,1-2H3;1-3H,10H2,(H,11,12,13);2*1-4H,(H,10,11,12);1-3H,9H2,(H,10,11);3-4H,1-2H3;1H3,(H,3,4);1H,(H3,2,3);1H3;4*1H4;;/q;;;;;;;;;-1;;;;;;+1
InChIKeyRXYASWQKHVBCQP-UHFFFAOYSA-N
XLogP14.26
TPSA507.77 Ų
H-Bond Donors11
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001991.70
LogP ≤ 514.26
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze sodium;acetic acid;2-amino-4-fluorobenzoic acid;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]quinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoroquinazolin-4-amine;bis(7-fluoro-3H-quinazolin-4-one);methane;methanimidamide;methanolate;propan-2-ol;thionyl dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;2-amino-4-fluorobenzoic acid;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]quinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoroquinazolin-4-amine;bis(7-fluoro-3H-quinazolin-4-one);methane;methanimidamide;methanolate;propan-2-ol;thionyl dichloride?
The IUPAC name of sodium;acetic acid;2-amino-4-fluorobenzoic acid;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]quinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoroquinazolin-4-amine;bis(7-fluoro-3H-quinazolin-4-one);methane;methanimidamide;methanolate;propan-2-ol;thionyl dichloride (CID 159273883) is sodium;acetic acid;2-amino-4-fluorobenzoic acid;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]quinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoroquinazolin-4-amine;bis(7-fluoro-3H-quinazolin-4-one);methane;methanimidamide;methanolate;propan-2-ol;thionyl dichloride.
What is the SMILES notation for sodium;acetic acid;2-amino-4-fluorobenzoic acid;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]quinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoroquinazolin-4-amine;bis(7-fluoro-3H-quinazolin-4-one);methane;methanimidamide;methanolate;propan-2-ol;thionyl dichloride?
The canonical SMILES for sodium;acetic acid;2-amino-4-fluorobenzoic acid;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]quinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoroquinazolin-4-amine;bis(7-fluoro-3H-quinazolin-4-one);methane;methanimidamide;methanolate;propan-2-ol;thionyl dichloride is C.C.C.C.CC(=O)O.CC(C)O.COc1ccc(CN(c2ccc(F)c(Cl)c2)c2ncnc3cc(CO)ccc23)cc1OC.COc1ccc(CN(c2ccc(F)c(Cl)c2)c2ncnc3cc(F)ccc23)cc1OC.C[O-].NOOc1cc2c(=O)[nH]cnc2cc1F.Nc1cc(F)ccc1C(=O)O.O=S(Cl)Cl.O=c1[nH]cnc2cc(F)ccc12.O=c1[nH]cnc2cc(F)ccc12.[H]/N=C/N.[Na+].
What is the InChIKey of sodium;acetic acid;2-amino-4-fluorobenzoic acid;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]quinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoroquinazolin-4-amine;bis(7-fluoro-3H-quinazolin-4-one);methane;methanimidamide;methanolate;propan-2-ol;thionyl dichloride?
The InChIKey is RXYASWQKHVBCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O3.C23H18ClF2N3O2.C8H6FN3O3.2C8H5FN2O.C7H6FNO2.C3H8O.C2H4O2.CH4N2.CH3O.4CH4.Cl2OS.Na/c1-31-22-8-4-15(10-23(22)32-2)12-29(17-5-7-20(26)19(25)11-17)24-18-6-3-16(13-30)9-21(18)27-14-28-24;1-30-21-8-3-14(9-22(21)31-2)12-29(16-5-7-19(26)18(24)11-16)23-17-6-4-15(25)10-20(17)27-13-28-23;9-5-2-6-4(1-7(5)14-15-10)8(13)12-3-11-6;2*9-5-1-2-6-7(3-5)10-4-11-8(6)12;8-4-1-2-5(7(10)11)6(9)3-4;1-3(2)4;1-2(3)4;2-1-3;1-2;;;;;1-4(2)3;/h3-11,14,30H,12-13H2,1-2H3;3-11,13H,12H2,1-2H3;1-3H,10H2,(H,11,12,13);2*1-4H,(H,10,11,12);1-3H,9H2,(H,10,11);3-4H,1-2H3;1H3,(H,3,4);1H,(H3,2,3);1H3;4*1H4;;/q;;;;;;;;;-1;;;;;;+1.
What are the key properties of sodium;acetic acid;2-amino-4-fluorobenzoic acid;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]quinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoroquinazolin-4-amine;bis(7-fluoro-3H-quinazolin-4-one);methane;methanimidamide;methanolate;propan-2-ol;thionyl dichloride?
sodium;acetic acid;2-amino-4-fluorobenzoic acid;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]quinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoroquinazolin-4-amine;bis(7-fluoro-3H-quinazolin-4-one);methane;methanimidamide;methanolate;propan-2-ol;thionyl dichloride has a molecular weight of 1991.70 g/mol, XLogP of 14.26, 16 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetic acid;2-amino-4-fluorobenzoic acid;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]quinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoroquinazolin-4-amine;bis(7-fluoro-3H-quinazolin-4-one);methane;methanimidamide;methanolate;propan-2-ol;thionyl dichloride is sourced from PubChem (CID 159273883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).