1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-methoxynaphthalen-1-yl)boronic acid

C77H66BBrCl3F3N12O8 — CID 158140719

IUPAC1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-methoxynaphthalen-1-yl)boronic acid
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)ccc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(OC)ccc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(F)c(Br)c(Cl)cc23)CC1.COc1ccc2ccccc2c1B(O)O
InChIInChI=1S/C26H22ClFN4O2.C25H20ClFN4O2.C15H13BrClFN4O.C11H11BO3/c1-3-21(33)31-10-12-32(13-11-31)26-18-14-19(27)23(24(28)25(18)29-15-30-26)22-17-7-5-4-6-16(17)8-9-20(22)34-2;1-2-20(33)30-9-11-31(12-10-30)25-17-13-18(26)22(23(27)24(17)28-14-29-25)21-16-6-4-3-5-15(16)7-8-19(21)32;1-2-11(23)21-3-5-22(6-4-21)15-9-7-10(17)12(16)13(18)14(9)19-8-20-15;1-15-10-7-6-8-4-2-3-5-9(8)11(10)12(13)14/h3-9,14-15H,1,10-13H2,2H3;2-8,13-14,32H,1,9-12H2;2,7-8H,1,3-6H2;2-7,13-14H,1H3
InChIKeyFTXCVOFAORNLOU-UHFFFAOYSA-N
MW1541.52 g/mol
LogP13.42
Rot. Bonds11

About 1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-methoxynaphthalen-1-yl)boronic acid

1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-methoxynaphthalen-1-yl)boronic acid (PubChem CID 158140719) has the molecular formula C77H66BBrCl3F3N12O8 and a molecular weight of 1541.52 g/mol. Its IUPAC name is 1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-methoxynaphthalen-1-yl)boronic acid.

Molecular Properties

Compound Name1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-methoxynaphthalen-1-yl)boronic acid
PubChem CID158140719
Molecular FormulaC77H66BBrCl3F3N12O8
Molecular Weight1541.52 g/mol
Exact Mass1538.34
IUPAC Name1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-methoxynaphthalen-1-yl)boronic acid
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)ccc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(OC)ccc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(F)c(Br)c(Cl)cc23)CC1.COc1ccc2ccccc2c1B(O)O
InChIInChI=1S/C26H22ClFN4O2.C25H20ClFN4O2.C15H13BrClFN4O.C11H11BO3/c1-3-21(33)31-10-12-32(13-11-31)26-18-14-19(27)23(24(28)25(18)29-15-30-26)22-17-7-5-4-6-16(17)8-9-20(22)34-2;1-2-20(33)30-9-11-31(12-10-30)25-17-13-18(26)22(23(27)24(17)28-14-29-25)21-16-6-4-3-5-15(16)7-8-19(21)32;1-2-11(23)21-3-5-22(6-4-21)15-9-7-10(17)12(16)13(18)14(9)19-8-20-15;1-15-10-7-6-8-4-2-3-5-9(8)11(10)12(13)14/h3-9,14-15H,1,10-13H2,2H3;2-8,13-14,32H,1,9-12H2;2,7-8H,1,3-6H2;2-7,13-14H,1H3
InChIKeyFTXCVOFAORNLOU-UHFFFAOYSA-N
XLogP13.42
TPSA227.14 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001541.52
LogP ≤ 513.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-methoxynaphthalen-1-yl)boronic acid with MolForge

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Related Compounds

Hafnium nitride (HfN)
CID 168009944
1-(4-(6-Chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one
CID 118010291
1-[4-[6-Chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(piperidine-1-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 157480432
1-[4-[6-Chloro-7-(2,2-difluoro-1,3-benzodioxol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2,4-difluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 158665028
7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane
CID 159075189
1-[(3S)-4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;4-[2-amino-6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;7-bromo-6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-amine;7-bromo-2,6-dichloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;bis(N,N-diethylethanamine);(2,4-dimethoxyphenyl)methanamine;(3-hydroxynaphthalen-1-yl)boronic acid;(2S)-2-methylpiperidine;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid
CID 159260972
4-[2-amino-6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;7-bromo-6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-amine;7-bromo-2,6-dichloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;bis(N,N-diethylethanamine);(2,4-dimethoxyphenyl)methanamine;(3-hydroxynaphthalen-1-yl)boronic acid;(2S)-2-methylpiperidine;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid
CID 160131740
1-[4-[6-chloro-8-fluoro-2-(2-hydroxyethylamino)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one
CID 144829209
3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;(E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one;3-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide
CID 157154476
4-[2-(7-Bromo-6-chloro-8-fluoro-4-piperidin-1-ylquinazolin-2-yl)oxyethyl]morpholine;tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-hydroxyphenyl)boronic acid;2-morpholin-4-ylethanol;prop-2-enoyl chloride
CID 157244255
lithium;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;2-[6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol;[2-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;1-[(2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane;hydroxide
CID 157251669
7-bromo-6-chloro-2-(chloromethyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazoline;7-bromo-6-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazoline;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;4,6-dichloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(2S,5S)-2,5-dimethylpiperidine;(3-fluoro-2-pyridinyl)methanol;propan-2-ol
CID 157485707

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-methoxynaphthalen-1-yl)boronic acid?
The IUPAC name of 1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-methoxynaphthalen-1-yl)boronic acid (CID 158140719) is 1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-methoxynaphthalen-1-yl)boronic acid.
What is the SMILES notation for 1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-methoxynaphthalen-1-yl)boronic acid?
The canonical SMILES for 1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-methoxynaphthalen-1-yl)boronic acid is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)ccc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(OC)ccc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(F)c(Br)c(Cl)cc23)CC1.COc1ccc2ccccc2c1B(O)O.
What is the InChIKey of 1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-methoxynaphthalen-1-yl)boronic acid?
The InChIKey is FTXCVOFAORNLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN4O2.C25H20ClFN4O2.C15H13BrClFN4O.C11H11BO3/c1-3-21(33)31-10-12-32(13-11-31)26-18-14-19(27)23(24(28)25(18)29-15-30-26)22-17-7-5-4-6-16(17)8-9-20(22)34-2;1-2-20(33)30-9-11-31(12-10-30)25-17-13-18(26)22(23(27)24(17)28-14-29-25)21-16-6-4-3-5-15(16)7-8-19(21)32;1-2-11(23)21-3-5-22(6-4-21)15-9-7-10(17)12(16)13(18)14(9)19-8-20-15;1-15-10-7-6-8-4-2-3-5-9(8)11(10)12(13)14/h3-9,14-15H,1,10-13H2,2H3;2-8,13-14,32H,1,9-12H2;2,7-8H,1,3-6H2;2-7,13-14H,1H3.
What are the key properties of 1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-methoxynaphthalen-1-yl)boronic acid?
1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-methoxynaphthalen-1-yl)boronic acid has a molecular weight of 1541.52 g/mol, XLogP of 13.42, 11 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-methoxynaphthalen-1-yl)boronic acid is sourced from PubChem (CID 158140719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).