3-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methylthiophen-2-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-3-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-4-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one

C137H121FN14O12S — CID 158656922

IUPAC3-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methylthiophen-2-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-3-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-4-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one
SMILESCc1ccc(C2N=C(Cc3nc4ccccc4o3)CC3=C2C(=O)CCC3)cc1.Cc1ccc(C2N=C(Cc3nc4ccccc4o3)CC3=C2C(=O)CCC3)s1.Cc1cccc(C2N=C(Cc3nc4ccccc4o3)CC3=C2C(=O)CCC3)c1.O=C1CCCC2=C1C(c1ccc(F)cc1)N=C(Cc1nc3ccccc3o1)C2.O=C1CCCC2=C1C(c1cccnc1)N=C(Cc1nc3ccccc3o1)C2.O=C1CCCC2=C1C(c1ccncc1)N=C(Cc1nc3ccccc3o1)C2
InChIInChI=1S/2C24H22N2O2.C23H19FN2O2.2C22H19N3O2.C22H20N2O2S/c1-15-6-4-8-17(12-15)24-23-16(7-5-10-20(23)27)13-18(25-24)14-22-26-19-9-2-3-11-21(19)28-22;1-15-9-11-16(12-10-15)24-23-17(5-4-7-20(23)27)13-18(25-24)14-22-26-19-6-2-3-8-21(19)28-22;24-16-10-8-14(9-11-16)23-22-15(4-3-6-19(22)27)12-17(25-23)13-21-26-18-5-1-2-7-20(18)28-21;26-18-8-3-5-14-11-16(12-20-25-17-7-1-2-9-19(17)27-20)24-22(21(14)18)15-6-4-10-23-13-15;26-18-6-3-4-15-12-16(13-20-25-17-5-1-2-7-19(17)27-20)24-22(21(15)18)14-8-10-23-11-9-14;1-13-9-10-19(27-13)22-21-14(5-4-7-17(21)25)11-15(23-22)12-20-24-16-6-2-3-8-18(16)26-20/h2-4,6,8-9,11-12,24H,5,7,10,13-14H2,1H3;2-3,6,8-12,24H,4-5,7,13-14H2,1H3;1-2,5,7-11,23H,3-4,6,12-13H2;1-2,4,6-7,9-10,13,22H,3,5,8,11-12H2;1-2,5,7-11,22H,3-4,6,12-13H2;2-3,6,8-10,22H,4-5,7,11-12H2,1H3
InChIKeyICGHTFMPTXZKRR-UHFFFAOYSA-N
MW2206.63 g/mol
LogP29.95
Rot. Bonds18

About 3-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methylthiophen-2-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-3-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-4-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one

3-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methylthiophen-2-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-3-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-4-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one (PubChem CID 158656922) has the molecular formula C137H121FN14O12S and a molecular weight of 2206.63 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methylthiophen-2-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-3-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-4-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methylthiophen-2-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-3-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-4-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one
PubChem CID158656922
Molecular FormulaC137H121FN14O12S
Molecular Weight2206.63 g/mol
Exact Mass2204.90
IUPAC Name3-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methylthiophen-2-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-3-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-4-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one
SMILESCc1ccc(C2N=C(Cc3nc4ccccc4o3)CC3=C2C(=O)CCC3)cc1.Cc1ccc(C2N=C(Cc3nc4ccccc4o3)CC3=C2C(=O)CCC3)s1.Cc1cccc(C2N=C(Cc3nc4ccccc4o3)CC3=C2C(=O)CCC3)c1.O=C1CCCC2=C1C(c1ccc(F)cc1)N=C(Cc1nc3ccccc3o1)C2.O=C1CCCC2=C1C(c1cccnc1)N=C(Cc1nc3ccccc3o1)C2.O=C1CCCC2=C1C(c1ccncc1)N=C(Cc1nc3ccccc3o1)C2
InChIInChI=1S/2C24H22N2O2.C23H19FN2O2.2C22H19N3O2.C22H20N2O2S/c1-15-6-4-8-17(12-15)24-23-16(7-5-10-20(23)27)13-18(25-24)14-22-26-19-9-2-3-11-21(19)28-22;1-15-9-11-16(12-10-15)24-23-17(5-4-7-20(23)27)13-18(25-24)14-22-26-19-6-2-3-8-21(19)28-22;24-16-10-8-14(9-11-16)23-22-15(4-3-6-19(22)27)12-17(25-23)13-21-26-18-5-1-2-7-20(18)28-21;26-18-8-3-5-14-11-16(12-20-25-17-7-1-2-9-19(17)27-20)24-22(21(14)18)15-6-4-10-23-13-15;26-18-6-3-4-15-12-16(13-20-25-17-5-1-2-7-19(17)27-20)24-22(21(15)18)14-8-10-23-11-9-14;1-13-9-10-19(27-13)22-21-14(5-4-7-17(21)25)11-15(23-22)12-20-24-16-6-2-3-8-18(16)26-20/h2-4,6,8-9,11-12,24H,5,7,10,13-14H2,1H3;2-3,6,8-12,24H,4-5,7,13-14H2,1H3;1-2,5,7-11,23H,3-4,6,12-13H2;1-2,4,6-7,9-10,13,22H,3,5,8,11-12H2;1-2,5,7-11,22H,3-4,6,12-13H2;2-3,6,8-10,22H,4-5,7,11-12H2,1H3
InChIKeyICGHTFMPTXZKRR-UHFFFAOYSA-N
XLogP29.95
TPSA358.54 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002206.63
LogP ≤ 529.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Analyze 3-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methylthiophen-2-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-3-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-4-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one with MolForge

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Related Compounds

tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 157473702
2-(1,3-benzothiazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzoxazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3H-indol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3H-pyrrol-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]cyclohexa-2,5-diene-1,4-dione
CID 158905998
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzoxazole;platinum;53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27(55),28,30,32,34,36,38,40(54),41,43,45,47,49,51-octacosaene;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium
CID 159466107
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium
CID 161316228
Hexazinc;bis(2-[(3,5-dimethylpyrrol-1-id-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]-1,3-benzothiazole);bis(2-[(3,5-dimethylpyrrol-1-id-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]-1,3-benzoxazole);bis(2-[(3,5-dimethylpyrrol-1-id-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]-1,3-oxazole);bis(4-[(3,5-dimethylpyrrol-1-id-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyridine);bis(2-[(3,5-dimethylpyrrol-1-id-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]-1,3-thiazole);2-[(3,5-dimethylpyrrol-1-id-2-yl)-(5-methylthiophen-2-yl)methylidene]-3,5-dimethylpyrrole;2-[(3,5-dimethylpyrrol-1-id-2-yl)-[5-(trifluoromethyl)thiophen-2-yl]methylidene]-3,5-dimethylpyrrole
CID 161738134
2-[5-[5-[6-(1,3-Benzoxazol-2-yl)-2-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzoxazole
CID 23432459
2-[5-[5-[6-(1,3-Benzoxazol-2-yl)-3-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzoxazole
CID 23432476
6-[2-[5-[3-[5-(1,3-Benzothiazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-2-[5-[3-[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzoxazole
CID 123812009
2-[4-(1-Benzothiophen-2-yl)-2-(5,6,7,8-tetrahydroquinolin-3-yl)-3-thiophen-2-ylphenyl]-1,3-benzoxazole
CID 141060639
2-[5-[3-[5-(1,3-Benzothiazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzothiazole;2-[5-[3-[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzoxazole
CID 144435560
8-(3-Dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]pyrazine;8-(4-dibenzofuran-4-ylphenyl)-2-(4-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]pyrazine
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2-(3-Anthracen-9-yl-5-pyridin-3-ylphenyl)-1,3-benzothiazole;2-[4-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(4-naphthalen-1-yl-6-pyridin-3-yl-2-pyridinyl)phenyl]-1,3-benzothiazole;2-[4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole
CID 157219701

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methylthiophen-2-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-3-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-4-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one?
The IUPAC name of 3-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methylthiophen-2-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-3-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-4-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one (CID 158656922) is 3-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methylthiophen-2-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-3-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-4-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one.
What is the SMILES notation for 3-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methylthiophen-2-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-3-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-4-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one?
The canonical SMILES for 3-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methylthiophen-2-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-3-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-4-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one is Cc1ccc(C2N=C(Cc3nc4ccccc4o3)CC3=C2C(=O)CCC3)cc1.Cc1ccc(C2N=C(Cc3nc4ccccc4o3)CC3=C2C(=O)CCC3)s1.Cc1cccc(C2N=C(Cc3nc4ccccc4o3)CC3=C2C(=O)CCC3)c1.O=C1CCCC2=C1C(c1ccc(F)cc1)N=C(Cc1nc3ccccc3o1)C2.O=C1CCCC2=C1C(c1cccnc1)N=C(Cc1nc3ccccc3o1)C2.O=C1CCCC2=C1C(c1ccncc1)N=C(Cc1nc3ccccc3o1)C2.
What is the InChIKey of 3-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methylthiophen-2-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-3-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-4-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one?
The InChIKey is ICGHTFMPTXZKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H22N2O2.C23H19FN2O2.2C22H19N3O2.C22H20N2O2S/c1-15-6-4-8-17(12-15)24-23-16(7-5-10-20(23)27)13-18(25-24)14-22-26-19-9-2-3-11-21(19)28-22;1-15-9-11-16(12-10-15)24-23-17(5-4-7-20(23)27)13-18(25-24)14-22-26-19-6-2-3-8-21(19)28-22;24-16-10-8-14(9-11-16)23-22-15(4-3-6-19(22)27)12-17(25-23)13-21-26-18-5-1-2-7-20(18)28-21;26-18-8-3-5-14-11-16(12-20-25-17-7-1-2-9-19(17)27-20)24-22(21(14)18)15-6-4-10-23-13-15;26-18-6-3-4-15-12-16(13-20-25-17-5-1-2-7-19(17)27-20)24-22(21(15)18)14-8-10-23-11-9-14;1-13-9-10-19(27-13)22-21-14(5-4-7-17(21)25)11-15(23-22)12-20-24-16-6-2-3-8-18(16)26-20/h2-4,6,8-9,11-12,24H,5,7,10,13-14H2,1H3;2-3,6,8-12,24H,4-5,7,13-14H2,1H3;1-2,5,7-11,23H,3-4,6,12-13H2;1-2,4,6-7,9-10,13,22H,3,5,8,11-12H2;1-2,5,7-11,22H,3-4,6,12-13H2;2-3,6,8-10,22H,4-5,7,11-12H2,1H3.
What are the key properties of 3-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methylthiophen-2-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-3-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-4-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one?
3-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methylthiophen-2-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-3-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-4-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one has a molecular weight of 2206.63 g/mol, XLogP of 29.95, 18 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(3-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methylthiophen-2-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-3-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one;3-(1,3-benzoxazol-2-ylmethyl)-1-pyridin-4-yl-4,5,6,7-tetrahydro-1H-isoquinolin-8-one is sourced from PubChem (CID 158656922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).