methyl (1S)-7-fluoro-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C16H16FN3O3S — CID 95985748

IUPACmethyl (1S)-7-fluoro-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(F)cc2[C@H]1C(=O)Nc1ncc(C)s1
InChIInChI=1S/C16H16FN3O3S/c1-9-8-18-15(24-9)19-14(21)13-12-7-11(17)4-3-10(12)5-6-20(13)16(22)23-2/h3-4,7-8,13H,5-6H2,1-2H3,(H,18,19,21)/t13-/m0/s1
InChIKeyUNAHHWMISFRJCK-ZDUSSCGKSA-N
MW349.39 g/mol
LogP2.89
Rot. Bonds2

About methyl (1S)-7-fluoro-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl (1S)-7-fluoro-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 95985748) has the molecular formula C16H16FN3O3S and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl (1S)-7-fluoro-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-7-fluoro-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID95985748
Molecular FormulaC16H16FN3O3S
Molecular Weight349.39 g/mol
Exact Mass349.09
IUPAC Namemethyl (1S)-7-fluoro-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(F)cc2[C@H]1C(=O)Nc1ncc(C)s1
InChIInChI=1S/C16H16FN3O3S/c1-9-8-18-15(24-9)19-14(21)13-12-7-11(17)4-3-10(12)5-6-20(13)16(22)23-2/h3-4,7-8,13H,5-6H2,1-2H3,(H,18,19,21)/t13-/m0/s1
InChIKeyUNAHHWMISFRJCK-ZDUSSCGKSA-N
XLogP2.89
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (1S)-7-fluoro-1-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95985742
methyl (1S)-7-fluoro-1-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95985738
(2S,3S)-2-(4-fluorophenyl)-1-methyl-N-(5-methyl-1,3-thiazol-2-yl)-6-oxopiperidine-3-carboxamide
CID 97457770
methyl 1-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71794180
4-fluoro-2-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 103829649
1-(6-fluoro-1,3-benzothiazol-2-yl)-N-(5-methyl-1,3-thiazol-2-yl)azetidine-3-carboxamide
CID 121128596
methyl (1R)-1-[(2-chlorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95985712
N-(5-methyl-1,3-thiazol-2-yl)cyclopropanecarboxamide
CID 3432578
methyl 4-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate
CID 96570175
methyl 4-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate
CID 96570176
[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 4530205
4-(3-fluorophenoxy)-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 47336960

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-7-fluoro-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl (1S)-7-fluoro-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 95985748) is methyl (1S)-7-fluoro-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl (1S)-7-fluoro-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl (1S)-7-fluoro-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2ccc(F)cc2[C@H]1C(=O)Nc1ncc(C)s1.
What is the InChIKey of methyl (1S)-7-fluoro-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is UNAHHWMISFRJCK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16FN3O3S/c1-9-8-18-15(24-9)19-14(21)13-12-7-11(17)4-3-10(12)5-6-20(13)16(22)23-2/h3-4,7-8,13H,5-6H2,1-2H3,(H,18,19,21)/t13-/m0/s1.
What are the key properties of methyl (1S)-7-fluoro-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl (1S)-7-fluoro-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-7-fluoro-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 95985748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).