methyl 5-fluoro-1,2,6,7-tetrakis[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate

C75H100B4FN5O18 — CID 175155080

IUPACmethyl 5-fluoro-1,2,6,7-tetrakis[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
SMILESCOC(=O)c1c(-c2ccc(B3OC(C)(C)C(C)(C)O3)c(C(=O)OC(C)(C)C)n2)c(-c2ccc(B3OC(C)(C)C(C)(C)O3)c(C(=O)OC(C)(C)C)n2)c(F)c2c1C(c1ccc(B3OC(C)(C)C(C)(C)O3)c(C(=O)OC(C)(C)C)n1)N(c1ccc(B3OC(C)(C)C(C)(C)O3)c(C(=O)OC(C)(C)C)n1)CC2
InChIInChI=1S/C75H100B4FN5O18/c1-64(2,3)92-60(87)54-41(76-96-68(13,14)69(15,16)97-76)30-34-45(81-54)50-51(46-35-31-42(55(82-46)61(88)93-65(4,5)6)77-98-70(17,18)71(19,20)99-77)53(80)40-38-39-85(48-37-33-44(57(84-48)63(90)95-67(10,11)12)79-102-74(25,26)75(27,28)103-79)58(49(40)52(50)59(86)91-29)47-36-32-43(56(83-47)62(89)94-66(7,8)9)78-100-72(21,22)73(23,24)101-78/h30-37,58H,38-39H2,1-29H3
InChIKeyFLXXDZZIOGZVEM-UHFFFAOYSA-N
MW1421.89 g/mol
LogP10.70
Rot. Bonds13

About methyl 5-fluoro-1,2,6,7-tetrakis[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate

methyl 5-fluoro-1,2,6,7-tetrakis[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate (PubChem CID 175155080) has the molecular formula C75H100B4FN5O18 and a molecular weight of 1421.89 g/mol. Its IUPAC name is methyl 5-fluoro-1,2,6,7-tetrakis[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-1,2,6,7-tetrakis[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
PubChem CID175155080
Molecular FormulaC75H100B4FN5O18
Molecular Weight1421.89 g/mol
Exact Mass1421.74
IUPAC Namemethyl 5-fluoro-1,2,6,7-tetrakis[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
SMILESCOC(=O)c1c(-c2ccc(B3OC(C)(C)C(C)(C)O3)c(C(=O)OC(C)(C)C)n2)c(-c2ccc(B3OC(C)(C)C(C)(C)O3)c(C(=O)OC(C)(C)C)n2)c(F)c2c1C(c1ccc(B3OC(C)(C)C(C)(C)O3)c(C(=O)OC(C)(C)C)n1)N(c1ccc(B3OC(C)(C)C(C)(C)O3)c(C(=O)OC(C)(C)C)n1)CC2
InChIInChI=1S/C75H100B4FN5O18/c1-64(2,3)92-60(87)54-41(76-96-68(13,14)69(15,16)97-76)30-34-45(81-54)50-51(46-35-31-42(55(82-46)61(88)93-65(4,5)6)77-98-70(17,18)71(19,20)99-77)53(80)40-38-39-85(48-37-33-44(57(84-48)63(90)95-67(10,11)12)79-102-74(25,26)75(27,28)103-79)58(49(40)52(50)59(86)91-29)47-36-32-43(56(83-47)62(89)94-66(7,8)9)78-100-72(21,22)73(23,24)101-78/h30-37,58H,38-39H2,1-29H3
InChIKeyFLXXDZZIOGZVEM-UHFFFAOYSA-N
XLogP10.70
TPSA260.14 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds13
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001421.89
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze methyl 5-fluoro-1,2,6,7-tetrakis[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-1,2,6,7-tetrakis[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The IUPAC name of methyl 5-fluoro-1,2,6,7-tetrakis[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate (CID 175155080) is methyl 5-fluoro-1,2,6,7-tetrakis[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate.
What is the SMILES notation for methyl 5-fluoro-1,2,6,7-tetrakis[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The canonical SMILES for methyl 5-fluoro-1,2,6,7-tetrakis[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate is COC(=O)c1c(-c2ccc(B3OC(C)(C)C(C)(C)O3)c(C(=O)OC(C)(C)C)n2)c(-c2ccc(B3OC(C)(C)C(C)(C)O3)c(C(=O)OC(C)(C)C)n2)c(F)c2c1C(c1ccc(B3OC(C)(C)C(C)(C)O3)c(C(=O)OC(C)(C)C)n1)N(c1ccc(B3OC(C)(C)C(C)(C)O3)c(C(=O)OC(C)(C)C)n1)CC2.
What is the InChIKey of methyl 5-fluoro-1,2,6,7-tetrakis[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The InChIKey is FLXXDZZIOGZVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H100B4FN5O18/c1-64(2,3)92-60(87)54-41(76-96-68(13,14)69(15,16)97-76)30-34-45(81-54)50-51(46-35-31-42(55(82-46)61(88)93-65(4,5)6)77-98-70(17,18)71(19,20)99-77)53(80)40-38-39-85(48-37-33-44(57(84-48)63(90)95-67(10,11)12)79-102-74(25,26)75(27,28)103-79)58(49(40)52(50)59(86)91-29)47-36-32-43(56(83-47)62(89)94-66(7,8)9)78-100-72(21,22)73(23,24)101-78/h30-37,58H,38-39H2,1-29H3.
What are the key properties of methyl 5-fluoro-1,2,6,7-tetrakis[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?
methyl 5-fluoro-1,2,6,7-tetrakis[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate has a molecular weight of 1421.89 g/mol, XLogP of 10.70, 13 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-1,2,6,7-tetrakis[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate is sourced from PubChem (CID 175155080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).