5-[2-[(2R)-2-amino-4-cyclohexylbutanoyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C21H29FN4O5S — CID 155103304

IUPAC5-[2-[(2R)-2-amino-4-cyclohexylbutanoyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESN[C@H](CCC1CCCCC1)C(=O)N1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C21H29FN4O5S/c22-19-15-11-25(21(29)16(23)7-6-13-4-2-1-3-5-13)9-8-14(15)10-17(27)20(19)26-12-18(28)24-32(26,30)31/h10,13,16,27H,1-9,11-12,23H2,(H,24,28)/t16-/m1/s1
InChIKeyNXPHZYMABDUKLN-MRXNPFEDSA-N
MW468.55 g/mol
LogP1.28
Rot. Bonds5

About 5-[2-[(2R)-2-amino-4-cyclohexylbutanoyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-[(2R)-2-amino-4-cyclohexylbutanoyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155103304) has the molecular formula C21H29FN4O5S and a molecular weight of 468.55 g/mol. Its IUPAC name is 5-[2-[(2R)-2-amino-4-cyclohexylbutanoyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-[(2R)-2-amino-4-cyclohexylbutanoyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155103304
Molecular FormulaC21H29FN4O5S
Molecular Weight468.55 g/mol
Exact Mass468.18
IUPAC Name5-[2-[(2R)-2-amino-4-cyclohexylbutanoyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESN[C@H](CCC1CCCCC1)C(=O)N1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C21H29FN4O5S/c22-19-15-11-25(21(29)16(23)7-6-13-4-2-1-3-5-13)9-8-14(15)10-17(27)20(19)26-12-18(28)24-32(26,30)31/h10,13,16,27H,1-9,11-12,23H2,(H,24,28)/t16-/m1/s1
InChIKeyNXPHZYMABDUKLN-MRXNPFEDSA-N
XLogP1.28
TPSA133.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[2-[(2R)-2-amino-4-cyclohexylbutanoyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

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Launch Full Analysis

Related Compounds

5-[(7R)-7-amino-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176509509
5-(8-fluoro-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155346481
5-[(7R)-7-(aminomethyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 162756719
5-[2-[(2-cyclobutylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1H-inden-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103719
5-[8-fluoro-6-hydroxy-2-[[(1R)-3-oxocyclopentyl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 161047942
N-[3-(dimethylamino)propyl]-8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155103467
5-[5-fluoro-7-hydroxy-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169128546
5-[(7R)-1-fluoro-3-hydroxy-7-(3-methylpentylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103153
5-[8-fluoro-6-hydroxy-2-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103057
5-[2-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103787
5-[4-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169242193
5-[4-[(3-aminopyrrolidin-1-yl)methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169242059

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-2-amino-4-cyclohexylbutanoyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-[(2R)-2-amino-4-cyclohexylbutanoyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155103304) is 5-[2-[(2R)-2-amino-4-cyclohexylbutanoyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-[(2R)-2-amino-4-cyclohexylbutanoyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-[(2R)-2-amino-4-cyclohexylbutanoyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is N[C@H](CCC1CCCCC1)C(=O)N1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1.
What is the InChIKey of 5-[2-[(2R)-2-amino-4-cyclohexylbutanoyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is NXPHZYMABDUKLN-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H29FN4O5S/c22-19-15-11-25(21(29)16(23)7-6-13-4-2-1-3-5-13)9-8-14(15)10-17(27)20(19)26-12-18(28)24-32(26,30)31/h10,13,16,27H,1-9,11-12,23H2,(H,24,28)/t16-/m1/s1.
What are the key properties of 5-[2-[(2R)-2-amino-4-cyclohexylbutanoyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-[(2R)-2-amino-4-cyclohexylbutanoyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 468.55 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2R)-2-amino-4-cyclohexylbutanoyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155103304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).