(3-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate

C32H32FN3O7 — CID 127045686

IUPAC(3-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](n1cc(CCC(=O)OCc3cccc(F)c3)nn1)CC2
InChIInChI=1S/C32H32FN3O7/c1-39-27-12-10-23-24(16-26(27)37)25(11-8-20-15-28(40-2)31(41-3)32(42-4)30(20)23)36-17-22(34-35-36)9-13-29(38)43-18-19-6-5-7-21(33)14-19/h5-7,10,12,14-17,25H,8-9,11,13,18H2,1-4H3/t25-/m0/s1
InChIKeyFXFZESWBDLTXAF-VWLOTQADSA-N
MW589.62 g/mol
LogP4.69
Rot. Bonds10

About (3-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate

(3-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate (PubChem CID 127045686) has the molecular formula C32H32FN3O7 and a molecular weight of 589.62 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate
PubChem CID127045686
Molecular FormulaC32H32FN3O7
Molecular Weight589.62 g/mol
Exact Mass589.22
IUPAC Name(3-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](n1cc(CCC(=O)OCc3cccc(F)c3)nn1)CC2
InChIInChI=1S/C32H32FN3O7/c1-39-27-12-10-23-24(16-26(27)37)25(11-8-20-15-28(40-2)31(41-3)32(42-4)30(20)23)36-17-22(34-35-36)9-13-29(38)43-18-19-6-5-7-21(33)14-19/h5-7,10,12,14-17,25H,8-9,11,13,18H2,1-4H3/t25-/m0/s1
InChIKeyFXFZESWBDLTXAF-VWLOTQADSA-N
XLogP4.69
TPSA111.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.62
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (3-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate with MolForge

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Related Compounds

benzyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate
CID 127046671
[1-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)triazol-4-yl]methyl dodecanoate
CID 75219466
[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 127046480
[3-[methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate
CID 45269968
(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamic acid
CID 123749688
2-fluoro-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 3335422
(7R)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 638269
2-chloro-N-(2-chloroethyl)-N-methylethanamine;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 89284469
cyclohexylmethyl N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamate
CID 53374025
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 74380783
N'-hydroxy-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]octanediamide
CID 71660263

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate?
The IUPAC name of (3-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate (CID 127045686) is (3-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate.
What is the SMILES notation for (3-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate?
The canonical SMILES for (3-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate is COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](n1cc(CCC(=O)OCc3cccc(F)c3)nn1)CC2.
What is the InChIKey of (3-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate?
The InChIKey is FXFZESWBDLTXAF-VWLOTQADSA-N. The full InChI is InChI=1S/C32H32FN3O7/c1-39-27-12-10-23-24(16-26(27)37)25(11-8-20-15-28(40-2)31(41-3)32(42-4)30(20)23)36-17-22(34-35-36)9-13-29(38)43-18-19-6-5-7-21(33)14-19/h5-7,10,12,14-17,25H,8-9,11,13,18H2,1-4H3/t25-/m0/s1.
What are the key properties of (3-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate?
(3-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate has a molecular weight of 589.62 g/mol, XLogP of 4.69, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate is sourced from PubChem (CID 127045686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).