6-amino-3-(azetidin-3-yl)-8-chloro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-one;6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;tert-butyl 3-(6-amino-7-bromo-8-chloro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;tert-butyl 3-(7-bromo-8-chloro-6-nitro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;(3-hydroxynaphthalen-1-yl)boronic acid;prop-2-enoyl chloride

C116H107BBr2Cl6N20O21 — CID 157171305

IUPAC6-amino-3-(azetidin-3-yl)-8-chloro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-one;6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;tert-butyl 3-(6-amino-7-bromo-8-chloro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;tert-butyl 3-(7-bromo-8-chloro-6-nitro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;(3-hydroxynaphthalen-1-yl)boronic acid;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CC(n2cnc3c(Cl)c(-c4cc(O)cc5ccccc45)c(N)cc3c2=O)C1.CC(C)(C)OC(=O)N1CC(n2cnc3c(Cl)c(-c4cc(O)cc5ccccc45)c(N)cc3c2=O)C1.CC(C)(C)OC(=O)N1CC(n2cnc3c(Cl)c(Br)c(N)cc3c2=O)C1.CC(C)(C)OC(=O)N1CC(n2cnc3c(Cl)c(Br)c([N+](=O)[O-])cc3c2=O)C1.Nc1cc2c(=O)n(C3CNC3)cnc2c(Cl)c1-c1cc(O)cc2ccccc12.OB(O)c1cc(O)cc2ccccc12
InChIInChI=1S/C26H25ClN4O4.C24H19ClN4O3.C21H17ClN4O2.C16H16BrClN4O5.C16H18BrClN4O3.C10H9BO3.C3H3ClO/c1-26(2,3)35-25(34)30-11-15(12-30)31-13-29-23-19(24(31)33)10-20(28)21(22(23)27)18-9-16(32)8-14-6-4-5-7-17(14)18;1-2-20(31)28-10-14(11-28)29-12-27-23-18(24(29)32)9-19(26)21(22(23)25)17-8-15(30)7-13-5-3-4-6-16(13)17;22-19-18(15-6-13(27)5-11-3-1-2-4-14(11)15)17(23)7-16-20(19)25-10-26(21(16)28)12-8-24-9-12;1-16(2,3)27-15(24)20-5-8(6-20)21-7-19-13-9(14(21)23)4-10(22(25)26)11(17)12(13)18;1-16(2,3)25-15(24)21-5-8(6-21)22-7-20-13-9(14(22)23)4-10(19)11(17)12(13)18;12-8-5-7-3-1-2-4-9(7)10(6-8)11(13)14;1-2-3(4)5/h4-10,13,15,32H,11-12,28H2,1-3H3;2-9,12,14,30H,1,10-11,26H2;1-7,10,12,24,27H,8-9,23H2;4,7-8H,5-6H2,1-3H3;4,7-8H,5-6,19H2,1-3H3;1-6,12-14H;2H,1H2
InChIKeyANMOIKCNAPXLBR-UHFFFAOYSA-N
MW2500.59 g/mol
LogP19.84
Rot. Bonds12

About 6-amino-3-(azetidin-3-yl)-8-chloro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-one;6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;tert-butyl 3-(6-amino-7-bromo-8-chloro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;tert-butyl 3-(7-bromo-8-chloro-6-nitro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;(3-hydroxynaphthalen-1-yl)boronic acid;prop-2-enoyl chloride

6-amino-3-(azetidin-3-yl)-8-chloro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-one;6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;tert-butyl 3-(6-amino-7-bromo-8-chloro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;tert-butyl 3-(7-bromo-8-chloro-6-nitro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;(3-hydroxynaphthalen-1-yl)boronic acid;prop-2-enoyl chloride (PubChem CID 157171305) has the molecular formula C116H107BBr2Cl6N20O21 and a molecular weight of 2500.59 g/mol. Its IUPAC name is 6-amino-3-(azetidin-3-yl)-8-chloro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-one;6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;tert-butyl 3-(6-amino-7-bromo-8-chloro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;tert-butyl 3-(7-bromo-8-chloro-6-nitro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;(3-hydroxynaphthalen-1-yl)boronic acid;prop-2-enoyl chloride.

Molecular Properties

Compound Name6-amino-3-(azetidin-3-yl)-8-chloro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-one;6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;tert-butyl 3-(6-amino-7-bromo-8-chloro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;tert-butyl 3-(7-bromo-8-chloro-6-nitro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;(3-hydroxynaphthalen-1-yl)boronic acid;prop-2-enoyl chloride
PubChem CID157171305
Molecular FormulaC116H107BBr2Cl6N20O21
Molecular Weight2500.59 g/mol
Exact Mass2494.45
IUPAC Name6-amino-3-(azetidin-3-yl)-8-chloro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-one;6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;tert-butyl 3-(6-amino-7-bromo-8-chloro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;tert-butyl 3-(7-bromo-8-chloro-6-nitro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;(3-hydroxynaphthalen-1-yl)boronic acid;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CC(n2cnc3c(Cl)c(-c4cc(O)cc5ccccc45)c(N)cc3c2=O)C1.CC(C)(C)OC(=O)N1CC(n2cnc3c(Cl)c(-c4cc(O)cc5ccccc45)c(N)cc3c2=O)C1.CC(C)(C)OC(=O)N1CC(n2cnc3c(Cl)c(Br)c(N)cc3c2=O)C1.CC(C)(C)OC(=O)N1CC(n2cnc3c(Cl)c(Br)c([N+](=O)[O-])cc3c2=O)C1.Nc1cc2c(=O)n(C3CNC3)cnc2c(Cl)c1-c1cc(O)cc2ccccc12.OB(O)c1cc(O)cc2ccccc12
InChIInChI=1S/C26H25ClN4O4.C24H19ClN4O3.C21H17ClN4O2.C16H16BrClN4O5.C16H18BrClN4O3.C10H9BO3.C3H3ClO/c1-26(2,3)35-25(34)30-11-15(12-30)31-13-29-23-19(24(31)33)10-20(28)21(22(23)27)18-9-16(32)8-14-6-4-5-7-17(14)18;1-2-20(31)28-10-14(11-28)29-12-27-23-18(24(29)32)9-19(26)21(22(23)25)17-8-15(30)7-13-5-3-4-6-16(13)17;22-19-18(15-6-13(27)5-11-3-1-2-4-14(11)15)17(23)7-16-20(19)25-10-26(21(16)28)12-8-24-9-12;1-16(2,3)27-15(24)20-5-8(6-20)21-7-19-13-9(14(21)23)4-10(22(25)26)11(17)12(13)18;1-16(2,3)25-15(24)21-5-8(6-21)22-7-20-13-9(14(22)23)4-10(19)11(17)12(13)18;12-8-5-7-3-1-2-4-9(7)10(6-8)11(13)14;1-2-3(4)5/h4-10,13,15,32H,11-12,28H2,1-3H3;2-9,12,14,30H,1,10-11,26H2;1-7,10,12,24,27H,8-9,23H2;4,7-8H,5-6H2,1-3H3;4,7-8H,5-6,19H2,1-3H3;1-6,12-14H;2H,1H2
InChIKeyANMOIKCNAPXLBR-UHFFFAOYSA-N
XLogP19.84
TPSA581.08 Ų
H-Bond Donors11
H-Bond Acceptors36
Rotatable Bonds12
Heavy Atoms166
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002500.59
LogP ≤ 519.84
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-amino-3-(azetidin-3-yl)-8-chloro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-one;6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;tert-butyl 3-(6-amino-7-bromo-8-chloro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;tert-butyl 3-(7-bromo-8-chloro-6-nitro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;(3-hydroxynaphthalen-1-yl)boronic acid;prop-2-enoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(azetidin-3-yl)-8-chloro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-one;6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;tert-butyl 3-(6-amino-7-bromo-8-chloro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;tert-butyl 3-(7-bromo-8-chloro-6-nitro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;(3-hydroxynaphthalen-1-yl)boronic acid;prop-2-enoyl chloride?
The IUPAC name of 6-amino-3-(azetidin-3-yl)-8-chloro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-one;6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;tert-butyl 3-(6-amino-7-bromo-8-chloro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;tert-butyl 3-(7-bromo-8-chloro-6-nitro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;(3-hydroxynaphthalen-1-yl)boronic acid;prop-2-enoyl chloride (CID 157171305) is 6-amino-3-(azetidin-3-yl)-8-chloro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-one;6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;tert-butyl 3-(6-amino-7-bromo-8-chloro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;tert-butyl 3-(7-bromo-8-chloro-6-nitro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;(3-hydroxynaphthalen-1-yl)boronic acid;prop-2-enoyl chloride.
What is the SMILES notation for 6-amino-3-(azetidin-3-yl)-8-chloro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-one;6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;tert-butyl 3-(6-amino-7-bromo-8-chloro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;tert-butyl 3-(7-bromo-8-chloro-6-nitro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;(3-hydroxynaphthalen-1-yl)boronic acid;prop-2-enoyl chloride?
The canonical SMILES for 6-amino-3-(azetidin-3-yl)-8-chloro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-one;6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;tert-butyl 3-(6-amino-7-bromo-8-chloro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;tert-butyl 3-(7-bromo-8-chloro-6-nitro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;(3-hydroxynaphthalen-1-yl)boronic acid;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CC(n2cnc3c(Cl)c(-c4cc(O)cc5ccccc45)c(N)cc3c2=O)C1.CC(C)(C)OC(=O)N1CC(n2cnc3c(Cl)c(-c4cc(O)cc5ccccc45)c(N)cc3c2=O)C1.CC(C)(C)OC(=O)N1CC(n2cnc3c(Cl)c(Br)c(N)cc3c2=O)C1.CC(C)(C)OC(=O)N1CC(n2cnc3c(Cl)c(Br)c([N+](=O)[O-])cc3c2=O)C1.Nc1cc2c(=O)n(C3CNC3)cnc2c(Cl)c1-c1cc(O)cc2ccccc12.OB(O)c1cc(O)cc2ccccc12.
What is the InChIKey of 6-amino-3-(azetidin-3-yl)-8-chloro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-one;6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;tert-butyl 3-(6-amino-7-bromo-8-chloro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;tert-butyl 3-(7-bromo-8-chloro-6-nitro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;(3-hydroxynaphthalen-1-yl)boronic acid;prop-2-enoyl chloride?
The InChIKey is ANMOIKCNAPXLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4.C24H19ClN4O3.C21H17ClN4O2.C16H16BrClN4O5.C16H18BrClN4O3.C10H9BO3.C3H3ClO/c1-26(2,3)35-25(34)30-11-15(12-30)31-13-29-23-19(24(31)33)10-20(28)21(22(23)27)18-9-16(32)8-14-6-4-5-7-17(14)18;1-2-20(31)28-10-14(11-28)29-12-27-23-18(24(29)32)9-19(26)21(22(23)25)17-8-15(30)7-13-5-3-4-6-16(13)17;22-19-18(15-6-13(27)5-11-3-1-2-4-14(11)15)17(23)7-16-20(19)25-10-26(21(16)28)12-8-24-9-12;1-16(2,3)27-15(24)20-5-8(6-20)21-7-19-13-9(14(21)23)4-10(22(25)26)11(17)12(13)18;1-16(2,3)25-15(24)21-5-8(6-21)22-7-20-13-9(14(22)23)4-10(19)11(17)12(13)18;12-8-5-7-3-1-2-4-9(7)10(6-8)11(13)14;1-2-3(4)5/h4-10,13,15,32H,11-12,28H2,1-3H3;2-9,12,14,30H,1,10-11,26H2;1-7,10,12,24,27H,8-9,23H2;4,7-8H,5-6H2,1-3H3;4,7-8H,5-6,19H2,1-3H3;1-6,12-14H;2H,1H2.
What are the key properties of 6-amino-3-(azetidin-3-yl)-8-chloro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-one;6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;tert-butyl 3-(6-amino-7-bromo-8-chloro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;tert-butyl 3-(7-bromo-8-chloro-6-nitro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;(3-hydroxynaphthalen-1-yl)boronic acid;prop-2-enoyl chloride?
6-amino-3-(azetidin-3-yl)-8-chloro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-one;6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;tert-butyl 3-(6-amino-7-bromo-8-chloro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;tert-butyl 3-(7-bromo-8-chloro-6-nitro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;(3-hydroxynaphthalen-1-yl)boronic acid;prop-2-enoyl chloride has a molecular weight of 2500.59 g/mol, XLogP of 19.84, 12 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(azetidin-3-yl)-8-chloro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-one;6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;tert-butyl 3-(6-amino-7-bromo-8-chloro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;tert-butyl 3-(7-bromo-8-chloro-6-nitro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;(3-hydroxynaphthalen-1-yl)boronic acid;prop-2-enoyl chloride is sourced from PubChem (CID 157171305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).