1,2-benzoxazol-5-amine;4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-ol;[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate;1-[(1S,5R)-3-[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate;phosphanide;phosphorus(2-) monohydride;[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl] 4-methylbenzenesulfonate

C99H107N18O20P2S-3 — CID 158612137

About 1,2-benzoxazol-5-amine;4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-ol;[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate;1-[(1S,5R)-3-[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate;phosphanide;phosphorus(2-) monohydride;[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl] 4-methylbenzenesulfonate

1,2-benzoxazol-5-amine;4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-ol;[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate;1-[(1S,5R)-3-[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate;phosphanide;phosphorus(2-) monohydride;[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl] 4-methylbenzenesulfonate (PubChem CID 158612137) has the molecular formula C99H107N18O20P2S-3 and a molecular weight of 1963.07 g/mol. Its IUPAC name is 1,2-benzoxazol-5-amine;4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-ol;[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate;1-[(1S,5R)-3-[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate;phosphanide;phosphorus(2-) monohydride;[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 1,2-benzoxazol-5-amine;4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-ol;[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate;1-[(1S,5R)-3-[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate;phosphanide;phosphorus(2-) monohydride;[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl] 4-methylbenzenesulfonate
• PubChem CID: 158612137
• Molecular Formula: C99H107N18O20P2S-3
• Molecular Weight: 1963.07 g/mol
• Exact Mass: 1961.71
• IUPAC Name: 1,2-benzoxazol-5-amine;4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-ol;[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate;1-[(1S,5R)-3-[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate;phosphanide;phosphorus(2-) monohydride;[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl] 4-methylbenzenesulfonate
• SMILES: C.C.C.C.C=CC(=O)N1[C@@H]2CC[C@H]1CC(OS(=O)(=O)c1ccc(C)cc1)C2.C=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc5oncc5c4)ncnc3cc1OC)C2.COc1cc2nc[nH]c(=O)c2cc1OC(C)=O.COc1cc2ncnc(Nc3ccc4oncc4c3)c2cc1O.COc1cc2ncnc(Nc3ccc4oncc4c3)c2cc1OC(C)=O.Nc1ccc2oncc2c1.[PH-2].[PH2-]
• InChI: InChI=1S/C26H25N5O4.C18H14N4O4.C17H21NO4S.C16H12N4O3.C11H10N2O4.C7H6N2O.4CH4.H2P.HP/c1-3-25(32)31-17-5-6-18(31)10-19(9-17)34-24-11-20-21(12-23(24)33-2)27-14-28-26(20)30-16-4-7-22-15(8-16)13-29-35-22;1-10(23)25-17-6-13-14(7-16(17)24-2)19-9-20-18(13)22-12-3-4-15-11(5-12)8-21-26-15;1-3-17(19)18-13-6-7-14(18)11-15(10-13)22-23(20,21)16-8-4-12(2)5-9-16;1-22-15-6-12-11(5-13(15)21)16(18-8-17-12)20-10-2-3-14-9(4-10)7-19-23-14;1-6(14)17-10-3-7-8(4-9(10)16-2)12-5-13-11(7)15;8-6-1-2-7-5(3-6)4-9-10-7;;;;;;/h3-4,7-8,11-14,17-19H,1,5-6,9-10H2,2H3,(H,27,28,30);3-9H,1-2H3,(H,19,20,22);3-5,8-9,13-15H,1,6-7,10-11H2,2H3;2-8,21H,1H3,(H,17,18,20);3-5H,1-2H3,(H,12,13,15);1-4H,8H2;4*1H4;1H2;1H/q;;;;;;;;;;-1;-2/t17-,18+,19?;;13-,14+,15?
• InChIKey: HWYSAEFXCDSCKO-VNLYKBSWSA-N
• XLogP: 19.43
• TPSA: 492.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 19
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1963.07
LogP ≤ 5	19.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2-benzoxazol-5-amine;4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-ol;[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate;1-[(1S,5R)-3-[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate;phosphanide;phosphorus(2-) monohydride;[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl] 4-methylbenzenesulfonate?

The IUPAC name of 1,2-benzoxazol-5-amine;4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-ol;[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate;1-[(1S,5R)-3-[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate;phosphanide;phosphorus(2-) monohydride;[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl] 4-methylbenzenesulfonate (CID 158612137) is 1,2-benzoxazol-5-amine;4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-ol;[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate;1-[(1S,5R)-3-[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate;phosphanide;phosphorus(2-) monohydride;[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl] 4-methylbenzenesulfonate.

What is the SMILES notation for 1,2-benzoxazol-5-amine;4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-ol;[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate;1-[(1S,5R)-3-[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate;phosphanide;phosphorus(2-) monohydride;[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl] 4-methylbenzenesulfonate?

The canonical SMILES for 1,2-benzoxazol-5-amine;4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-ol;[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate;1-[(1S,5R)-3-[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate;phosphanide;phosphorus(2-) monohydride;[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl] 4-methylbenzenesulfonate is C.C.C.C.C=CC(=O)N1[C@@H]2CC[C@H]1CC(OS(=O)(=O)c1ccc(C)cc1)C2.C=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc5oncc5c4)ncnc3cc1OC)C2.COc1cc2nc[nH]c(=O)c2cc1OC(C)=O.COc1cc2ncnc(Nc3ccc4oncc4c3)c2cc1O.COc1cc2ncnc(Nc3ccc4oncc4c3)c2cc1OC(C)=O.Nc1ccc2oncc2c1.[PH-2].[PH2-].

What is the InChIKey of 1,2-benzoxazol-5-amine;4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-ol;[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate;1-[(1S,5R)-3-[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate;phosphanide;phosphorus(2-) monohydride;[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl] 4-methylbenzenesulfonate?

The InChIKey is HWYSAEFXCDSCKO-VNLYKBSWSA-N. The full InChI is InChI=1S/C26H25N5O4.C18H14N4O4.C17H21NO4S.C16H12N4O3.C11H10N2O4.C7H6N2O.4CH4.H2P.HP/c1-3-25(32)31-17-5-6-18(31)10-19(9-17)34-24-11-20-21(12-23(24)33-2)27-14-28-26(20)30-16-4-7-22-15(8-16)13-29-35-22;1-10(23)25-17-6-13-14(7-16(17)24-2)19-9-20-18(13)22-12-3-4-15-11(5-12)8-21-26-15;1-3-17(19)18-13-6-7-14(18)11-15(10-13)22-23(20,21)16-8-4-12(2)5-9-16;1-22-15-6-12-11(5-13(15)21)16(18-8-17-12)20-10-2-3-14-9(4-10)7-19-23-14;1-6(14)17-10-3-7-8(4-9(10)16-2)12-5-13-11(7)15;8-6-1-2-7-5(3-6)4-9-10-7;;;;;;/h3-4,7-8,11-14,17-19H,1,5-6,9-10H2,2H3,(H,27,28,30);3-9H,1-2H3,(H,19,20,22);3-5,8-9,13-15H,1,6-7,10-11H2,2H3;2-8,21H,1H3,(H,17,18,20);3-5H,1-2H3,(H,12,13,15);1-4H,8H2;4*1H4;1H2;1H/q;;;;;;;;;;-1;-2/t17-,18+,19?;;13-,14+,15?;;;;;;;;;.

What are the key properties of 1,2-benzoxazol-5-amine;4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-ol;[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate;1-[(1S,5R)-3-[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate;phosphanide;phosphorus(2-) monohydride;[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl] 4-methylbenzenesulfonate?

1,2-benzoxazol-5-amine;4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-ol;[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate;1-[(1S,5R)-3-[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate;phosphanide;phosphorus(2-) monohydride;[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 1963.07 g/mol, XLogP of 19.43, 19 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-benzoxazol-5-amine;4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-ol;[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate;1-[(1S,5R)-3-[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate;phosphanide;phosphorus(2-) monohydride;[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 158612137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).