1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(4-chloro-2-hydroxy-5-iodoanilino)acetyl]piperazin-1-yl]prop-2-en-1-one;1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one;1-[4-[4-(2-chloro-5-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-(4-chloro-5-iodo-2-methoxyanilino)-1-[4-(ethenylsulfonylmethyl)piperidin-1-yl]ethanone

C98H107Cl5FI2N15O14S — CID 157364387

IUPAC1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(4-chloro-2-hydroxy-5-iodoanilino)acetyl]piperazin-1-yl]prop-2-en-1-one;1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one;1-[4-[4-(2-chloro-5-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-(4-chloro-5-iodo-2-methoxyanilino)-1-[4-(ethenylsulfonylmethyl)piperidin-1-yl]ethanone
SMILESC=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(C4(C)CC4)c(Cl)cc3O)CC2)C1.C=CC(=O)N1CCN(C(=O)CNc2cc(I)c(Cl)cc2O)CC1.C=CC(=O)N1CCN(c2ccc(-c3cc(O)ccc3Cl)cc2)CC1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.C=CS(=O)(=O)CC1CCN(C(=O)CNc2cc(I)c(Cl)cc2OC)CC1
InChIInChI=1S/C25H20ClFN4O2.C22H29ClN4O3.C19H19ClN2O2.C17H22ClIN2O4S.C15H17ClIN3O3/c1-2-21(33)30-7-9-31(10-8-30)25-19-13-20(26)22(23(27)24(19)28-14-29-25)18-12-16(32)11-15-5-3-4-6-17(15)18;1-3-20(29)27-13-15(14-27)25-6-8-26(9-7-25)21(30)12-24-18-10-16(22(2)4-5-22)17(23)11-19(18)28;1-2-19(24)22-11-9-21(10-12-22)15-5-3-14(4-6-15)17-13-16(23)7-8-18(17)20;1-3-26(23,24)11-12-4-6-21(7-5-12)17(22)10-20-15-9-14(19)13(18)8-16(15)25-2;1-2-14(22)19-3-5-20(6-4-19)15(23)9-18-12-8-11(17)10(16)7-13(12)21/h2-6,11-14,32H,1,7-10H2;3,10-11,15,24,28H,1,4-9,12-14H2,2H3;2-8,13,23H,1,9-12H2;3,8-9,12,20H,1,4-7,10-11H2,2H3;2,7-8,18,21H,1,3-6,9H2
InChIKeyBIZYVKSCQBPCLW-UHFFFAOYSA-N
MW2201.16 g/mol
LogP15.46
Rot. Bonds23

About 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(4-chloro-2-hydroxy-5-iodoanilino)acetyl]piperazin-1-yl]prop-2-en-1-one;1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one;1-[4-[4-(2-chloro-5-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-(4-chloro-5-iodo-2-methoxyanilino)-1-[4-(ethenylsulfonylmethyl)piperidin-1-yl]ethanone

1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(4-chloro-2-hydroxy-5-iodoanilino)acetyl]piperazin-1-yl]prop-2-en-1-one;1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one;1-[4-[4-(2-chloro-5-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-(4-chloro-5-iodo-2-methoxyanilino)-1-[4-(ethenylsulfonylmethyl)piperidin-1-yl]ethanone (PubChem CID 157364387) has the molecular formula C98H107Cl5FI2N15O14S and a molecular weight of 2201.16 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(4-chloro-2-hydroxy-5-iodoanilino)acetyl]piperazin-1-yl]prop-2-en-1-one;1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one;1-[4-[4-(2-chloro-5-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-(4-chloro-5-iodo-2-methoxyanilino)-1-[4-(ethenylsulfonylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(4-chloro-2-hydroxy-5-iodoanilino)acetyl]piperazin-1-yl]prop-2-en-1-one;1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one;1-[4-[4-(2-chloro-5-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-(4-chloro-5-iodo-2-methoxyanilino)-1-[4-(ethenylsulfonylmethyl)piperidin-1-yl]ethanone
PubChem CID157364387
Molecular FormulaC98H107Cl5FI2N15O14S
Molecular Weight2201.16 g/mol
Exact Mass2197.44
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(4-chloro-2-hydroxy-5-iodoanilino)acetyl]piperazin-1-yl]prop-2-en-1-one;1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one;1-[4-[4-(2-chloro-5-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-(4-chloro-5-iodo-2-methoxyanilino)-1-[4-(ethenylsulfonylmethyl)piperidin-1-yl]ethanone
SMILESC=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(C4(C)CC4)c(Cl)cc3O)CC2)C1.C=CC(=O)N1CCN(C(=O)CNc2cc(I)c(Cl)cc2O)CC1.C=CC(=O)N1CCN(c2ccc(-c3cc(O)ccc3Cl)cc2)CC1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.C=CS(=O)(=O)CC1CCN(C(=O)CNc2cc(I)c(Cl)cc2OC)CC1
InChIInChI=1S/C25H20ClFN4O2.C22H29ClN4O3.C19H19ClN2O2.C17H22ClIN2O4S.C15H17ClIN3O3/c1-2-21(33)30-7-9-31(10-8-30)25-19-13-20(26)22(23(27)24(19)28-14-29-25)18-12-16(32)11-15-5-3-4-6-17(15)18;1-3-20(29)27-13-15(14-27)25-6-8-26(9-7-25)21(30)12-24-18-10-16(22(2)4-5-22)17(23)11-19(18)28;1-2-19(24)22-11-9-21(10-12-22)15-5-3-14(4-6-15)17-13-16(23)7-8-18(17)20;1-3-26(23,24)11-12-4-6-21(7-5-12)17(22)10-20-15-9-14(19)13(18)8-16(15)25-2;1-2-14(22)19-3-5-20(6-4-19)15(23)9-18-12-8-11(17)10(16)7-13(12)21/h2-6,11-14,32H,1,7-10H2;3,10-11,15,24,28H,1,4-9,12-14H2,2H3;2-8,13,23H,1,9-12H2;3,8-9,12,20H,1,4-7,10-11H2,2H3;2,7-8,18,21H,1,3-6,9H2
InChIKeyBIZYVKSCQBPCLW-UHFFFAOYSA-N
XLogP15.46
TPSA338.05 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002201.16
LogP ≤ 515.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(4-chloro-2-hydroxy-5-iodoanilino)acetyl]piperazin-1-yl]prop-2-en-1-one;1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one;1-[4-[4-(2-chloro-5-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-(4-chloro-5-iodo-2-methoxyanilino)-1-[4-(ethenylsulfonylmethyl)piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(4-chloro-2-hydroxy-5-iodoanilino)acetyl]piperazin-1-yl]prop-2-en-1-one;1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one;1-[4-[4-(2-chloro-5-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-(4-chloro-5-iodo-2-methoxyanilino)-1-[4-(ethenylsulfonylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(4-chloro-2-hydroxy-5-iodoanilino)acetyl]piperazin-1-yl]prop-2-en-1-one;1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one;1-[4-[4-(2-chloro-5-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-(4-chloro-5-iodo-2-methoxyanilino)-1-[4-(ethenylsulfonylmethyl)piperidin-1-yl]ethanone (CID 157364387) is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(4-chloro-2-hydroxy-5-iodoanilino)acetyl]piperazin-1-yl]prop-2-en-1-one;1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one;1-[4-[4-(2-chloro-5-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-(4-chloro-5-iodo-2-methoxyanilino)-1-[4-(ethenylsulfonylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(4-chloro-2-hydroxy-5-iodoanilino)acetyl]piperazin-1-yl]prop-2-en-1-one;1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one;1-[4-[4-(2-chloro-5-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-(4-chloro-5-iodo-2-methoxyanilino)-1-[4-(ethenylsulfonylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(4-chloro-2-hydroxy-5-iodoanilino)acetyl]piperazin-1-yl]prop-2-en-1-one;1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one;1-[4-[4-(2-chloro-5-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-(4-chloro-5-iodo-2-methoxyanilino)-1-[4-(ethenylsulfonylmethyl)piperidin-1-yl]ethanone is C=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(C4(C)CC4)c(Cl)cc3O)CC2)C1.C=CC(=O)N1CCN(C(=O)CNc2cc(I)c(Cl)cc2O)CC1.C=CC(=O)N1CCN(c2ccc(-c3cc(O)ccc3Cl)cc2)CC1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.C=CS(=O)(=O)CC1CCN(C(=O)CNc2cc(I)c(Cl)cc2OC)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(4-chloro-2-hydroxy-5-iodoanilino)acetyl]piperazin-1-yl]prop-2-en-1-one;1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one;1-[4-[4-(2-chloro-5-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-(4-chloro-5-iodo-2-methoxyanilino)-1-[4-(ethenylsulfonylmethyl)piperidin-1-yl]ethanone?
The InChIKey is BIZYVKSCQBPCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN4O2.C22H29ClN4O3.C19H19ClN2O2.C17H22ClIN2O4S.C15H17ClIN3O3/c1-2-21(33)30-7-9-31(10-8-30)25-19-13-20(26)22(23(27)24(19)28-14-29-25)18-12-16(32)11-15-5-3-4-6-17(15)18;1-3-20(29)27-13-15(14-27)25-6-8-26(9-7-25)21(30)12-24-18-10-16(22(2)4-5-22)17(23)11-19(18)28;1-2-19(24)22-11-9-21(10-12-22)15-5-3-14(4-6-15)17-13-16(23)7-8-18(17)20;1-3-26(23,24)11-12-4-6-21(7-5-12)17(22)10-20-15-9-14(19)13(18)8-16(15)25-2;1-2-14(22)19-3-5-20(6-4-19)15(23)9-18-12-8-11(17)10(16)7-13(12)21/h2-6,11-14,32H,1,7-10H2;3,10-11,15,24,28H,1,4-9,12-14H2,2H3;2-8,13,23H,1,9-12H2;3,8-9,12,20H,1,4-7,10-11H2,2H3;2,7-8,18,21H,1,3-6,9H2.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(4-chloro-2-hydroxy-5-iodoanilino)acetyl]piperazin-1-yl]prop-2-en-1-one;1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one;1-[4-[4-(2-chloro-5-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-(4-chloro-5-iodo-2-methoxyanilino)-1-[4-(ethenylsulfonylmethyl)piperidin-1-yl]ethanone?
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(4-chloro-2-hydroxy-5-iodoanilino)acetyl]piperazin-1-yl]prop-2-en-1-one;1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one;1-[4-[4-(2-chloro-5-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-(4-chloro-5-iodo-2-methoxyanilino)-1-[4-(ethenylsulfonylmethyl)piperidin-1-yl]ethanone has a molecular weight of 2201.16 g/mol, XLogP of 15.46, 23 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(4-chloro-2-hydroxy-5-iodoanilino)acetyl]piperazin-1-yl]prop-2-en-1-one;1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one;1-[4-[4-(2-chloro-5-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-(4-chloro-5-iodo-2-methoxyanilino)-1-[4-(ethenylsulfonylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 157364387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).