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

C16H21FN2O4 — CID 95985738

IUPACmethyl (1S)-7-fluoro-1-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(F)cc2[C@H]1C(=O)NC(C)(C)CO
InChIInChI=1S/C16H21FN2O4/c1-16(2,9-20)18-14(21)13-12-8-11(17)5-4-10(12)6-7-19(13)15(22)23-3/h4-5,8,13,20H,6-7,9H2,1-3H3,(H,18,21)/t13-/m0/s1
InChIKeyFKXGIUIJBXSFPE-ZDUSSCGKSA-N
MW324.35 g/mol
LogP1.38
Rot. Bonds3

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

methyl (1S)-7-fluoro-1-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 95985738) has the molecular formula C16H21FN2O4 and a molecular weight of 324.35 g/mol. Its IUPAC name is methyl (1S)-7-fluoro-1-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-7-fluoro-1-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID95985738
Molecular FormulaC16H21FN2O4
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC Namemethyl (1S)-7-fluoro-1-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(F)cc2[C@H]1C(=O)NC(C)(C)CO
InChIInChI=1S/C16H21FN2O4/c1-16(2,9-20)18-14(21)13-12-8-11(17)5-4-10(12)6-7-19(13)15(22)23-3/h4-5,8,13,20H,6-7,9H2,1-3H3,(H,18,21)/t13-/m0/s1
InChIKeyFKXGIUIJBXSFPE-ZDUSSCGKSA-N
XLogP1.38
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (1S)-7-fluoro-1-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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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-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95985748
6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 57367955
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
(2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 86954607
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-2H-triazol-4-yl)methanone
CID 118766923
methyl 1-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71794180
tert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172696488
methyl 4-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate
CID 96570176
methyl 4-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate
CID 96570175
N-tert-butyl-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 126758666
ethyl 13-fluoro-8-methoxy-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaene-2-carboxylate
CID 102190979

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-7-fluoro-1-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl (1S)-7-fluoro-1-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 95985738) is methyl (1S)-7-fluoro-1-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl (1S)-7-fluoro-1-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl (1S)-7-fluoro-1-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2ccc(F)cc2[C@H]1C(=O)NC(C)(C)CO.
What is the InChIKey of methyl (1S)-7-fluoro-1-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is FKXGIUIJBXSFPE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21FN2O4/c1-16(2,9-20)18-14(21)13-12-8-11(17)5-4-10(12)6-7-19(13)15(22)23-3/h4-5,8,13,20H,6-7,9H2,1-3H3,(H,18,21)/t13-/m0/s1.
What are the key properties of methyl (1S)-7-fluoro-1-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl (1S)-7-fluoro-1-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 324.35 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-7-fluoro-1-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 95985738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).