2-amino-5-bromo-3-fluorobenzoic acid;2-amino-3-fluorobenzoic acid;azane;6-bromo-2-cyclopropyl-8-fluoro-3,1-benzoxazin-4-one;6-bromo-2-cyclopropyl-8-fluoro-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazoline;6-bromo-2-cyclopropyl-8-fluoro-3H-quinazolin-4-one;2-[tert-butyl(dimethyl)silyl]oxyethanamine;cyclopropanecarbonyl chloride;4-(2-methoxyphenyl)piperidine;hydrate;hydrochloride

C83H98Br4Cl2F5N11O12Si — CID 159247960

IUPAC2-amino-5-bromo-3-fluorobenzoic acid;2-amino-3-fluorobenzoic acid;azane;6-bromo-2-cyclopropyl-8-fluoro-3,1-benzoxazin-4-one;6-bromo-2-cyclopropyl-8-fluoro-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazoline;6-bromo-2-cyclopropyl-8-fluoro-3H-quinazolin-4-one;2-[tert-butyl(dimethyl)silyl]oxyethanamine;cyclopropanecarbonyl chloride;4-(2-methoxyphenyl)piperidine;hydrate;hydrochloride
SMILESCC(C)(C)[Si](C)(C)OCCN.COc1ccccc1C1CCN(c2nc(C3CC3)nc3c(F)cc(Br)cc23)CC1.COc1ccccc1C1CCNCC1.Cl.N.Nc1c(F)cc(Br)cc1C(=O)O.Nc1c(F)cccc1C(=O)O.O.O=C(Cl)C1CC1.O=c1[nH]c(C2CC2)nc2c(F)cc(Br)cc12.O=c1oc(C2CC2)nc2c(F)cc(Br)cc12
InChIInChI=1S/C23H23BrFN3O.C12H17NO.C11H8BrFN2O.C11H7BrFNO2.C8H21NOSi.C7H5BrFNO2.C7H6FNO2.C4H5ClO.ClH.H3N.H2O/c1-29-20-5-3-2-4-17(20)14-8-10-28(11-9-14)23-18-12-16(24)13-19(25)21(18)26-22(27-23)15-6-7-15;1-14-12-5-3-2-4-11(12)10-6-8-13-9-7-10;12-6-3-7-9(8(13)4-6)14-10(5-1-2-5)15-11(7)16;12-6-3-7-9(8(13)4-6)14-10(5-1-2-5)16-11(7)15;1-8(2,3)11(4,5)10-7-6-9;8-3-1-4(7(11)12)6(10)5(9)2-3;8-5-3-1-2-4(6(5)9)7(10)11;5-4(6)3-1-2-3;;;/h2-5,12-15H,6-11H2,1H3;2-5,10,13H,6-9H2,1H3;3-5H,1-2H2,(H,14,15,16);3-5H,1-2H2;6-7,9H2,1-5H3;1-2H,10H2,(H,11,12);1-3H,9H2,(H,10,11);3H,1-2H2;1H;1H3;1H2
InChIKeyYDQMHALAKNLSRT-UHFFFAOYSA-N
MW1955.36 g/mol
LogP19.50
Rot. Bonds14

About 2-amino-5-bromo-3-fluorobenzoic acid;2-amino-3-fluorobenzoic acid;azane;6-bromo-2-cyclopropyl-8-fluoro-3,1-benzoxazin-4-one;6-bromo-2-cyclopropyl-8-fluoro-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazoline;6-bromo-2-cyclopropyl-8-fluoro-3H-quinazolin-4-one;2-[tert-butyl(dimethyl)silyl]oxyethanamine;cyclopropanecarbonyl chloride;4-(2-methoxyphenyl)piperidine;hydrate;hydrochloride

2-amino-5-bromo-3-fluorobenzoic acid;2-amino-3-fluorobenzoic acid;azane;6-bromo-2-cyclopropyl-8-fluoro-3,1-benzoxazin-4-one;6-bromo-2-cyclopropyl-8-fluoro-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazoline;6-bromo-2-cyclopropyl-8-fluoro-3H-quinazolin-4-one;2-[tert-butyl(dimethyl)silyl]oxyethanamine;cyclopropanecarbonyl chloride;4-(2-methoxyphenyl)piperidine;hydrate;hydrochloride (PubChem CID 159247960) has the molecular formula C83H98Br4Cl2F5N11O12Si and a molecular weight of 1955.36 g/mol. Its IUPAC name is 2-amino-5-bromo-3-fluorobenzoic acid;2-amino-3-fluorobenzoic acid;azane;6-bromo-2-cyclopropyl-8-fluoro-3,1-benzoxazin-4-one;6-bromo-2-cyclopropyl-8-fluoro-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazoline;6-bromo-2-cyclopropyl-8-fluoro-3H-quinazolin-4-one;2-[tert-butyl(dimethyl)silyl]oxyethanamine;cyclopropanecarbonyl chloride;4-(2-methoxyphenyl)piperidine;hydrate;hydrochloride.

Molecular Properties

Compound Name2-amino-5-bromo-3-fluorobenzoic acid;2-amino-3-fluorobenzoic acid;azane;6-bromo-2-cyclopropyl-8-fluoro-3,1-benzoxazin-4-one;6-bromo-2-cyclopropyl-8-fluoro-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazoline;6-bromo-2-cyclopropyl-8-fluoro-3H-quinazolin-4-one;2-[tert-butyl(dimethyl)silyl]oxyethanamine;cyclopropanecarbonyl chloride;4-(2-methoxyphenyl)piperidine;hydrate;hydrochloride
PubChem CID159247960
Molecular FormulaC83H98Br4Cl2F5N11O12Si
Molecular Weight1955.36 g/mol
Exact Mass1949.32
IUPAC Name2-amino-5-bromo-3-fluorobenzoic acid;2-amino-3-fluorobenzoic acid;azane;6-bromo-2-cyclopropyl-8-fluoro-3,1-benzoxazin-4-one;6-bromo-2-cyclopropyl-8-fluoro-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazoline;6-bromo-2-cyclopropyl-8-fluoro-3H-quinazolin-4-one;2-[tert-butyl(dimethyl)silyl]oxyethanamine;cyclopropanecarbonyl chloride;4-(2-methoxyphenyl)piperidine;hydrate;hydrochloride
SMILESCC(C)(C)[Si](C)(C)OCCN.COc1ccccc1C1CCN(c2nc(C3CC3)nc3c(F)cc(Br)cc23)CC1.COc1ccccc1C1CCNCC1.Cl.N.Nc1c(F)cc(Br)cc1C(=O)O.Nc1c(F)cccc1C(=O)O.O.O=C(Cl)C1CC1.O=c1[nH]c(C2CC2)nc2c(F)cc(Br)cc12.O=c1oc(C2CC2)nc2c(F)cc(Br)cc12
InChIInChI=1S/C23H23BrFN3O.C12H17NO.C11H8BrFN2O.C11H7BrFNO2.C8H21NOSi.C7H5BrFNO2.C7H6FNO2.C4H5ClO.ClH.H3N.H2O/c1-29-20-5-3-2-4-17(20)14-8-10-28(11-9-14)23-18-12-16(24)13-19(25)21(18)26-22(27-23)15-6-7-15;1-14-12-5-3-2-4-11(12)10-6-8-13-9-7-10;12-6-3-7-9(8(13)4-6)14-10(5-1-2-5)15-11(7)16;12-6-3-7-9(8(13)4-6)14-10(5-1-2-5)16-11(7)15;1-8(2,3)11(4,5)10-7-6-9;8-3-1-4(7(11)12)6(10)5(9)2-3;8-5-3-1-2-4(6(5)9)7(10)11;5-4(6)3-1-2-3;;;/h2-5,12-15H,6-11H2,1H3;2-5,10,13H,6-9H2,1H3;3-5H,1-2H2,(H,14,15,16);3-5H,1-2H2;6-7,9H2,1-5H3;1-2H,10H2,(H,11,12);1-3H,9H2,(H,10,11);3H,1-2H2;1H;1H3;1H2
InChIKeyYDQMHALAKNLSRT-UHFFFAOYSA-N
XLogP19.50
TPSA393.82 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001955.36
LogP ≤ 519.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Related Compounds

CID 157096848
CID 157096848
2-amino-4-bromobenzoic acid;azane;7-bromo-2-cyclopropyl-3,1-benzoxazin-4-one;7-bromo-2-cyclopropyl-3H-quinazolin-4-one;cyclopropanecarbonyl chloride;2-cyclopropyl-7-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-7-yl]-methylamino]ethanol;methane;4-(2-methoxyphenyl)piperidine;2-(methylamino)ethanol;hydrate
CID 157885576
6-amino-3-bromo-2-fluorobenzoic acid;2-amino-6-fluorobenzoic acid;azane;6-bromo-2-cyclopropyl-5-fluoro-3,1-benzoxazin-4-one;6-bromo-2-cyclopropyl-5-fluoro-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazoline;6-bromo-2-cyclopropyl-5-fluoro-3H-quinazolin-4-one;2-[tert-butyl(dimethyl)silyl]oxyethanamine;cyclopropanecarbonyl chloride;2-fluoro-6-nitrobenzoic acid;methane;4-(2-methoxyphenyl)piperidine;hydrate;hydrochloride
CID 158182880
2-amino-5-bromo-3-fluorobenzoic acid;2-amino-3-fluorobenzoic acid;azane;6-bromo-2-cyclopropyl-8-fluoro-4H-3,1-benzoxazin-4-ol;6-bromo-2-cyclopropyl-8-fluoro-3,1-benzoxazin-4-one;6-bromo-2-cyclopropyl-8-fluoro-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazoline;2-[tert-butyl(dimethyl)silyl]oxyethanamine;cyclopropanecarbonyl chloride;4-(2-methoxyphenyl)piperidine;hydrate;hydrochloride
CID 158599683
CID 159273970
CID 159273970
CID 159481830
CID 159481830
CID 159481831
CID 159481831
6-bromo-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazoline;6-bromo-2-cyclopropyl-3H-quinazolin-4-one;tert-butyl-dimethyl-piperidin-4-yloxysilane;cyclopropanecarbonitrile;2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-(4-methylpiperidin-1-yl)quinazoline;1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-ol;ethyl 2-amino-5-bromobenzoate;methanol;4-(2-methoxyphenyl)piperidine
CID 159672921
2-amino-4-bromobenzoic acid;azane;7-bromo-2-cyclopropyl-3,1-benzoxazin-4-one;7-bromo-2-cyclopropyl-3H-quinazolin-4-one;cyclopropanecarbonyl chloride;2-cyclopropyl-7-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-7-yl]-methylamino]ethanol;4-(2-methoxyphenyl)piperidine;2-(methylamino)ethanol;hydrate
CID 159830248
2-amino-6-bromobenzoic acid;azane;5-bromo-2-cyclopropyl-3,1-benzoxazin-4-one;5-bromo-2-cyclopropyl-3H-quinazolin-4-one;tert-butyl-chloro-dimethylsilane;cyclopropanecarbonyl chloride;2-cyclopropyl-5-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-propylquinazolin-5-amine;2-cyclopropyl-5-[methyl(propyl)amino]-3H-quinazolin-4-one;methane;4-(2-methoxyphenyl)piperidine;2-(methylamino)ethanol;hydrate;hydrochloride
CID 160583923
CID 161506212
CID 161506212
CID 161600502
CID 161600502

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-3-fluorobenzoic acid;2-amino-3-fluorobenzoic acid;azane;6-bromo-2-cyclopropyl-8-fluoro-3,1-benzoxazin-4-one;6-bromo-2-cyclopropyl-8-fluoro-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazoline;6-bromo-2-cyclopropyl-8-fluoro-3H-quinazolin-4-one;2-[tert-butyl(dimethyl)silyl]oxyethanamine;cyclopropanecarbonyl chloride;4-(2-methoxyphenyl)piperidine;hydrate;hydrochloride?
The IUPAC name of 2-amino-5-bromo-3-fluorobenzoic acid;2-amino-3-fluorobenzoic acid;azane;6-bromo-2-cyclopropyl-8-fluoro-3,1-benzoxazin-4-one;6-bromo-2-cyclopropyl-8-fluoro-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazoline;6-bromo-2-cyclopropyl-8-fluoro-3H-quinazolin-4-one;2-[tert-butyl(dimethyl)silyl]oxyethanamine;cyclopropanecarbonyl chloride;4-(2-methoxyphenyl)piperidine;hydrate;hydrochloride (CID 159247960) is 2-amino-5-bromo-3-fluorobenzoic acid;2-amino-3-fluorobenzoic acid;azane;6-bromo-2-cyclopropyl-8-fluoro-3,1-benzoxazin-4-one;6-bromo-2-cyclopropyl-8-fluoro-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazoline;6-bromo-2-cyclopropyl-8-fluoro-3H-quinazolin-4-one;2-[tert-butyl(dimethyl)silyl]oxyethanamine;cyclopropanecarbonyl chloride;4-(2-methoxyphenyl)piperidine;hydrate;hydrochloride.
What is the SMILES notation for 2-amino-5-bromo-3-fluorobenzoic acid;2-amino-3-fluorobenzoic acid;azane;6-bromo-2-cyclopropyl-8-fluoro-3,1-benzoxazin-4-one;6-bromo-2-cyclopropyl-8-fluoro-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazoline;6-bromo-2-cyclopropyl-8-fluoro-3H-quinazolin-4-one;2-[tert-butyl(dimethyl)silyl]oxyethanamine;cyclopropanecarbonyl chloride;4-(2-methoxyphenyl)piperidine;hydrate;hydrochloride?
The canonical SMILES for 2-amino-5-bromo-3-fluorobenzoic acid;2-amino-3-fluorobenzoic acid;azane;6-bromo-2-cyclopropyl-8-fluoro-3,1-benzoxazin-4-one;6-bromo-2-cyclopropyl-8-fluoro-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazoline;6-bromo-2-cyclopropyl-8-fluoro-3H-quinazolin-4-one;2-[tert-butyl(dimethyl)silyl]oxyethanamine;cyclopropanecarbonyl chloride;4-(2-methoxyphenyl)piperidine;hydrate;hydrochloride is CC(C)(C)[Si](C)(C)OCCN.COc1ccccc1C1CCN(c2nc(C3CC3)nc3c(F)cc(Br)cc23)CC1.COc1ccccc1C1CCNCC1.Cl.N.Nc1c(F)cc(Br)cc1C(=O)O.Nc1c(F)cccc1C(=O)O.O.O=C(Cl)C1CC1.O=c1[nH]c(C2CC2)nc2c(F)cc(Br)cc12.O=c1oc(C2CC2)nc2c(F)cc(Br)cc12.
What is the InChIKey of 2-amino-5-bromo-3-fluorobenzoic acid;2-amino-3-fluorobenzoic acid;azane;6-bromo-2-cyclopropyl-8-fluoro-3,1-benzoxazin-4-one;6-bromo-2-cyclopropyl-8-fluoro-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazoline;6-bromo-2-cyclopropyl-8-fluoro-3H-quinazolin-4-one;2-[tert-butyl(dimethyl)silyl]oxyethanamine;cyclopropanecarbonyl chloride;4-(2-methoxyphenyl)piperidine;hydrate;hydrochloride?
The InChIKey is YDQMHALAKNLSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrFN3O.C12H17NO.C11H8BrFN2O.C11H7BrFNO2.C8H21NOSi.C7H5BrFNO2.C7H6FNO2.C4H5ClO.ClH.H3N.H2O/c1-29-20-5-3-2-4-17(20)14-8-10-28(11-9-14)23-18-12-16(24)13-19(25)21(18)26-22(27-23)15-6-7-15;1-14-12-5-3-2-4-11(12)10-6-8-13-9-7-10;12-6-3-7-9(8(13)4-6)14-10(5-1-2-5)15-11(7)16;12-6-3-7-9(8(13)4-6)14-10(5-1-2-5)16-11(7)15;1-8(2,3)11(4,5)10-7-6-9;8-3-1-4(7(11)12)6(10)5(9)2-3;8-5-3-1-2-4(6(5)9)7(10)11;5-4(6)3-1-2-3;;;/h2-5,12-15H,6-11H2,1H3;2-5,10,13H,6-9H2,1H3;3-5H,1-2H2,(H,14,15,16);3-5H,1-2H2;6-7,9H2,1-5H3;1-2H,10H2,(H,11,12);1-3H,9H2,(H,10,11);3H,1-2H2;1H;1H3;1H2.
What are the key properties of 2-amino-5-bromo-3-fluorobenzoic acid;2-amino-3-fluorobenzoic acid;azane;6-bromo-2-cyclopropyl-8-fluoro-3,1-benzoxazin-4-one;6-bromo-2-cyclopropyl-8-fluoro-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazoline;6-bromo-2-cyclopropyl-8-fluoro-3H-quinazolin-4-one;2-[tert-butyl(dimethyl)silyl]oxyethanamine;cyclopropanecarbonyl chloride;4-(2-methoxyphenyl)piperidine;hydrate;hydrochloride?
2-amino-5-bromo-3-fluorobenzoic acid;2-amino-3-fluorobenzoic acid;azane;6-bromo-2-cyclopropyl-8-fluoro-3,1-benzoxazin-4-one;6-bromo-2-cyclopropyl-8-fluoro-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazoline;6-bromo-2-cyclopropyl-8-fluoro-3H-quinazolin-4-one;2-[tert-butyl(dimethyl)silyl]oxyethanamine;cyclopropanecarbonyl chloride;4-(2-methoxyphenyl)piperidine;hydrate;hydrochloride has a molecular weight of 1955.36 g/mol, XLogP of 19.50, 14 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-3-fluorobenzoic acid;2-amino-3-fluorobenzoic acid;azane;6-bromo-2-cyclopropyl-8-fluoro-3,1-benzoxazin-4-one;6-bromo-2-cyclopropyl-8-fluoro-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazoline;6-bromo-2-cyclopropyl-8-fluoro-3H-quinazolin-4-one;2-[tert-butyl(dimethyl)silyl]oxyethanamine;cyclopropanecarbonyl chloride;4-(2-methoxyphenyl)piperidine;hydrate;hydrochloride is sourced from PubChem (CID 159247960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).