8-chloro-7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one

C73H55Cl2F2N15O3 — CID 158212960

IUPAC8-chloro-7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@H](Nc1ncnc2cccnc12)c1cc2ccc(F)c(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2cccnc12)c1cc2ccc(F)cc2c(=O)n1-c1ccccc1.Cc1cccc(-n2c([C@H](C)Nc3ncnc4cccnc34)cc3cccc(Cl)c3c2=O)c1
InChIInChI=1S/C25H20ClN5O.C24H17ClFN5O.C24H18FN5O/c1-15-6-3-8-18(12-15)31-21(13-17-7-4-9-19(26)22(17)25(31)32)16(2)30-24-23-20(28-14-29-24)10-5-11-27-23;1-14(30-23-22-18(28-13-29-23)8-5-11-27-22)19-12-15-9-10-17(26)21(25)20(15)24(32)31(19)16-6-3-2-4-7-16;1-15(29-23-22-20(27-14-28-23)8-5-11-26-22)21-12-16-9-10-17(25)13-19(16)24(31)30(21)18-6-3-2-4-7-18/h3-14,16H,1-2H3,(H,28,29,30);2-14H,1H3,(H,28,29,30);2-15H,1H3,(H,27,28,29)/t16-;14-;15-/m000/s1
InChIKeyGCHJUKLQHURMQK-OTBUAQQPSA-N
MW1299.25 g/mol
LogP15.40
Rot. Bonds12

About 8-chloro-7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one

8-chloro-7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one (PubChem CID 158212960) has the molecular formula C73H55Cl2F2N15O3 and a molecular weight of 1299.25 g/mol. Its IUPAC name is 8-chloro-7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
PubChem CID158212960
Molecular FormulaC73H55Cl2F2N15O3
Molecular Weight1299.25 g/mol
Exact Mass1297.40
IUPAC Name8-chloro-7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@H](Nc1ncnc2cccnc12)c1cc2ccc(F)c(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2cccnc12)c1cc2ccc(F)cc2c(=O)n1-c1ccccc1.Cc1cccc(-n2c([C@H](C)Nc3ncnc4cccnc34)cc3cccc(Cl)c3c2=O)c1
InChIInChI=1S/C25H20ClN5O.C24H17ClFN5O.C24H18FN5O/c1-15-6-3-8-18(12-15)31-21(13-17-7-4-9-19(26)22(17)25(31)32)16(2)30-24-23-20(28-14-29-24)10-5-11-27-23;1-14(30-23-22-18(28-13-29-23)8-5-11-27-22)19-12-15-9-10-17(26)21(25)20(15)24(32)31(19)16-6-3-2-4-7-16;1-15(29-23-22-20(27-14-28-23)8-5-11-26-22)21-12-16-9-10-17(25)13-19(16)24(31)30(21)18-6-3-2-4-7-18/h3-14,16H,1-2H3,(H,28,29,30);2-14H,1H3,(H,28,29,30);2-15H,1H3,(H,27,28,29)/t16-;14-;15-/m000/s1
InChIKeyGCHJUKLQHURMQK-OTBUAQQPSA-N
XLogP15.40
TPSA218.10 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001299.25
LogP ≤ 515.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze 8-chloro-7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one with MolForge

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Related Compounds

8-chloro-3-[(1S)-1-[(9-methylpurin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 70351065
8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 71232799
8-chloro-2-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 123264128
8-chloro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)ethyl]-2-phenylisoquinolin-1-one
CID 70351055
8-chloro-7-fluoro-2-(4-fluorophenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044009
8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one
CID 118344671
4-amino-6-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71274081
8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 71235926
3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one
CID 78043144
8-chloro-2-(4-chlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044076
3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-quinolin-3-ylisoquinolin-1-one
CID 71242391
4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-quinazoline-6-carbonitrile
CID 134427675

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-chloro-7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one (CID 158212960) is 8-chloro-7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-chloro-7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-chloro-7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one is C[C@H](Nc1ncnc2cccnc12)c1cc2ccc(F)c(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2cccnc12)c1cc2ccc(F)cc2c(=O)n1-c1ccccc1.Cc1cccc(-n2c([C@H](C)Nc3ncnc4cccnc34)cc3cccc(Cl)c3c2=O)c1.
What is the InChIKey of 8-chloro-7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is GCHJUKLQHURMQK-OTBUAQQPSA-N. The full InChI is InChI=1S/C25H20ClN5O.C24H17ClFN5O.C24H18FN5O/c1-15-6-3-8-18(12-15)31-21(13-17-7-4-9-19(26)22(17)25(31)32)16(2)30-24-23-20(28-14-29-24)10-5-11-27-23;1-14(30-23-22-18(28-13-29-23)8-5-11-27-22)19-12-15-9-10-17(26)21(25)20(15)24(32)31(19)16-6-3-2-4-7-16;1-15(29-23-22-20(27-14-28-23)8-5-11-26-22)21-12-16-9-10-17(25)13-19(16)24(31)30(21)18-6-3-2-4-7-18/h3-14,16H,1-2H3,(H,28,29,30);2-14H,1H3,(H,28,29,30);2-15H,1H3,(H,27,28,29)/t16-;14-;15-/m000/s1.
What are the key properties of 8-chloro-7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
8-chloro-7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 1299.25 g/mol, XLogP of 15.40, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;7-fluoro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 158212960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).