4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C30H26ClFN6O6 — CID 123771373

IUPAC4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCOCCOc1cccc2c1CCN(C(=O)C=Cc1c(-n3cnnn3)ccc(Cl)c1F)C2C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C30H26ClFN6O6/c1-43-15-16-44-25-4-2-3-21-20(25)13-14-37(28(21)29(40)34-19-7-5-18(6-8-19)30(41)42)26(39)12-9-22-24(38-17-33-35-36-38)11-10-23(31)27(22)32/h2-12,17,28H,13-16H2,1H3,(H,34,40)(H,41,42)
InChIKeyMVQLGVFFPDIDOJ-UHFFFAOYSA-N
MW621.03 g/mol
LogP3.96
Rot. Bonds10

About 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 123771373) has the molecular formula C30H26ClFN6O6 and a molecular weight of 621.03 g/mol. Its IUPAC name is 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID123771373
Molecular FormulaC30H26ClFN6O6
Molecular Weight621.03 g/mol
Exact Mass620.16
IUPAC Name4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCOCCOc1cccc2c1CCN(C(=O)C=Cc1c(-n3cnnn3)ccc(Cl)c1F)C2C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C30H26ClFN6O6/c1-43-15-16-44-25-4-2-3-21-20(25)13-14-37(28(21)29(40)34-19-7-5-18(6-8-19)30(41)42)26(39)12-9-22-24(38-17-33-35-36-38)11-10-23(31)27(22)32/h2-12,17,28H,13-16H2,1H3,(H,34,40)(H,41,42)
InChIKeyMVQLGVFFPDIDOJ-UHFFFAOYSA-N
XLogP3.96
TPSA148.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.03
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 123771373) is 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is COCCOc1cccc2c1CCN(C(=O)C=Cc1c(-n3cnnn3)ccc(Cl)c1F)C2C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is MVQLGVFFPDIDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN6O6/c1-43-15-16-44-25-4-2-3-21-20(25)13-14-37(28(21)29(40)34-19-7-5-18(6-8-19)30(41)42)26(39)12-9-22-24(38-17-33-35-36-38)11-10-23(31)27(22)32/h2-12,17,28H,13-16H2,1H3,(H,34,40)(H,41,42).
What are the key properties of 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 621.03 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 123771373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).