tert-butyl 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate

C42H42ClFN8O5 — CID 118796711

About tert-butyl 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate

tert-butyl 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate (PubChem CID 118796711) has the molecular formula C42H42ClFN8O5 and a molecular weight of 793.30 g/mol. Its IUPAC name is tert-butyl 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
• PubChem CID: 118796711
• Molecular Formula: C42H42ClFN8O5
• Molecular Weight: 793.30 g/mol
• Exact Mass: 792.30
• IUPAC Name: tert-butyl 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
• SMILES: CN(C)CCNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C42H42ClFN8O5/c1-42(2,3)57-41(56)28-13-15-29(16-14-28)47-40(55)38-32-8-6-7-30(26-9-11-27(12-10-26)39(54)45-22-24-50(4)5)31(32)21-23-51(38)36(53)20-17-33-35(52-25-46-48-49-52)19-18-34(43)37(33)44/h6-20,25,38H,21-24H2,1-5H3,(H,45,54)(H,47,55)/b20-17+
• InChIKey: HRFIDHIKBHCVPR-LVZFUZTISA-N
• XLogP: 6.15
• TPSA: 151.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.30
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
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-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?

The IUPAC name of tert-butyl 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate (CID 118796711) is tert-butyl 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate.

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

The canonical SMILES for tert-butyl 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate is CN(C)CCNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)cc1.

What is the InChIKey of tert-butyl 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?

The InChIKey is HRFIDHIKBHCVPR-LVZFUZTISA-N. The full InChI is InChI=1S/C42H42ClFN8O5/c1-42(2,3)57-41(56)28-13-15-29(16-14-28)47-40(55)38-32-8-6-7-30(26-9-11-27(12-10-26)39(54)45-22-24-50(4)5)31(32)21-23-51(38)36(53)20-17-33-35(52-25-46-48-49-52)19-18-34(43)37(33)44/h6-20,25,38H,21-24H2,1-5H3,(H,45,54)(H,47,55)/b20-17+.

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

tert-butyl 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate has a molecular weight of 793.30 g/mol, XLogP of 6.15, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate is sourced from PubChem (CID 118796711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).