tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-[[4-methoxycarbonyl-5-(methoxymethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C37H48F2N4O8 — CID 167681959

IUPACtert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-[[4-methoxycarbonyl-5-(methoxymethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(F)c(CO)cc2C1.COCc1c(C(=O)OC)cnn1Cc1cc2c(cc1F)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H28FN3O5.C15H20FNO3/c1-22(2,3)31-21(28)25-7-6-14-9-18(23)16(8-15(14)11-25)12-26-19(13-29-4)17(10-24-26)20(27)30-5;1-15(2,3)20-14(19)17-5-4-10-7-13(16)12(9-18)6-11(10)8-17/h8-10H,6-7,11-13H2,1-5H3;6-7,18H,4-5,8-9H2,1-3H3
InChIKeyVRBQLPWMFGFCCS-UHFFFAOYSA-N
MW714.81 g/mol
LogP5.91
Rot. Bonds6

About tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-[[4-methoxycarbonyl-5-(methoxymethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-[[4-methoxycarbonyl-5-(methoxymethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 167681959) has the molecular formula C37H48F2N4O8 and a molecular weight of 714.81 g/mol. Its IUPAC name is tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-[[4-methoxycarbonyl-5-(methoxymethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-[[4-methoxycarbonyl-5-(methoxymethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID167681959
Molecular FormulaC37H48F2N4O8
Molecular Weight714.81 g/mol
Exact Mass714.34
IUPAC Nametert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-[[4-methoxycarbonyl-5-(methoxymethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(F)c(CO)cc2C1.COCc1c(C(=O)OC)cnn1Cc1cc2c(cc1F)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H28FN3O5.C15H20FNO3/c1-22(2,3)31-21(28)25-7-6-14-9-18(23)16(8-15(14)11-25)12-26-19(13-29-4)17(10-24-26)20(27)30-5;1-15(2,3)20-14(19)17-5-4-10-7-13(16)12(9-18)6-11(10)8-17/h8-10H,6-7,11-13H2,1-5H3;6-7,18H,4-5,8-9H2,1-3H3
InChIKeyVRBQLPWMFGFCCS-UHFFFAOYSA-N
XLogP5.91
TPSA132.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.81
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-[[4-methoxycarbonyl-5-(methoxymethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167656449
tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 6-fluoro-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
CID 163517935
2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
CID 152598881
2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420
2-O-benzyl 7-O-tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
CID 171588134
7-O-tert-butyl 3-O-methyl 6,8-dihydro-5H-1,7-naphthyridine-3,7-dicarboxylate
CID 53446461
tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719
2-O-tert-butyl 7-O-methyl 5-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
CID 170083787
tert-butyl 6-[(3-hydroxypropylamino)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721797
tert-butyl 7-[(4-chloro-2-fluorophenyl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167431994
tert-butyl 2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 118681345
2-O-tert-butyl 8-O-methyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 118798471

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-[[4-methoxycarbonyl-5-(methoxymethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-[[4-methoxycarbonyl-5-(methoxymethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 167681959) is tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-[[4-methoxycarbonyl-5-(methoxymethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-[[4-methoxycarbonyl-5-(methoxymethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-[[4-methoxycarbonyl-5-(methoxymethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(F)c(CO)cc2C1.COCc1c(C(=O)OC)cnn1Cc1cc2c(cc1F)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-[[4-methoxycarbonyl-5-(methoxymethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VRBQLPWMFGFCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O5.C15H20FNO3/c1-22(2,3)31-21(28)25-7-6-14-9-18(23)16(8-15(14)11-25)12-26-19(13-29-4)17(10-24-26)20(27)30-5;1-15(2,3)20-14(19)17-5-4-10-7-13(16)12(9-18)6-11(10)8-17/h8-10H,6-7,11-13H2,1-5H3;6-7,18H,4-5,8-9H2,1-3H3.
What are the key properties of tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-[[4-methoxycarbonyl-5-(methoxymethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-[[4-methoxycarbonyl-5-(methoxymethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 714.81 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-[[4-methoxycarbonyl-5-(methoxymethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 167681959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).