benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate

C41H30ClFN8O4 — CID 157314533

About benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate

benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate (PubChem CID 157314533) has the molecular formula C41H30ClFN8O4 and a molecular weight of 753.19 g/mol. Its IUPAC name is benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate
• PubChem CID: 157314533
• Molecular Formula: C41H30ClFN8O4
• Molecular Weight: 753.19 g/mol
• Exact Mass: 752.21
• IUPAC Name: benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate
• SMILES: O=C(Cc1ccc2cnn(C(=O)OCc3ccccc3)c2c1)C1c2cccc(-c3ccncc3)c2CCN1C(=O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F
• InChI: InChI=1S/C41H30ClFN8O4/c42-34-12-13-35(50-25-45-47-48-50)33(39(34)43)11-14-38(53)49-20-17-31-30(28-15-18-44-19-16-28)7-4-8-32(31)40(49)37(52)22-27-9-10-29-23-46-51(36(29)21-27)41(54)55-24-26-5-2-1-3-6-26/h1-16,18-19,21,23,25,40H,17,20,22,24H2/b14-11+
• InChIKey: JXLOIUOZLALTMI-SDNWHVSQSA-N
• XLogP: 7.00
• TPSA: 137.99 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.19
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate?

The IUPAC name of benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate (CID 157314533) is benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate.

What is the SMILES notation for benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate?

The canonical SMILES for benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate is O=C(Cc1ccc2cnn(C(=O)OCc3ccccc3)c2c1)C1c2cccc(-c3ccncc3)c2CCN1C(=O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F.

What is the InChIKey of benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate?

The InChIKey is JXLOIUOZLALTMI-SDNWHVSQSA-N. The full InChI is InChI=1S/C41H30ClFN8O4/c42-34-12-13-35(50-25-45-47-48-50)33(39(34)43)11-14-38(53)49-20-17-31-30(28-15-18-44-19-16-28)7-4-8-32(31)40(49)37(52)22-27-9-10-29-23-46-51(36(29)21-27)41(54)55-24-26-5-2-1-3-6-26/h1-16,18-19,21,23,25,40H,17,20,22,24H2/b14-11+.

What are the key properties of benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate?

benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate has a molecular weight of 753.19 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate is sourced from PubChem (CID 157314533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).