tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate

C37H39ClFN7O4 — CID 158438345

About tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate

tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate (PubChem CID 158438345) has the molecular formula C37H39ClFN7O4 and a molecular weight of 700.22 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate
• PubChem CID: 158438345
• Molecular Formula: C37H39ClFN7O4
• Molecular Weight: 700.22 g/mol
• Exact Mass: 699.27
• IUPAC Name: tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate
• SMILES: CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc(C(=O)OC(C)(C)C)cc2)CC1
• InChI: InChI=1S/C37H39ClFN7O4/c1-37(2,3)50-36(49)25-10-8-24(9-11-25)22-32(47)35-27-6-5-7-30(44-20-18-43(4)19-21-44)26(27)16-17-45(35)33(48)15-12-28-31(46-23-40-41-42-46)14-13-29(38)34(28)39/h5-15,23,35H,16-22H2,1-4H3/b15-12+
• InChIKey: SSIBFIONFVBDSC-NTCAYCPXSA-N
• XLogP: 5.11
• TPSA: 113.76 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.22
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate?

The IUPAC name of tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate (CID 158438345) is tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate.

What is the SMILES notation for tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate?

The canonical SMILES for tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate is CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc(C(=O)OC(C)(C)C)cc2)CC1.

What is the InChIKey of tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate?

The InChIKey is SSIBFIONFVBDSC-NTCAYCPXSA-N. The full InChI is InChI=1S/C37H39ClFN7O4/c1-37(2,3)50-36(49)25-10-8-24(9-11-25)22-32(47)35-27-6-5-7-30(44-20-18-43(4)19-21-44)26(27)16-17-45(35)33(48)15-12-28-31(46-23-40-41-42-46)14-13-29(38)34(28)39/h5-15,23,35H,16-22H2,1-4H3/b15-12+.

What are the key properties of tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate?

tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate has a molecular weight of 700.22 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate is sourced from PubChem (CID 158438345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).