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

C40H29ClFN9O4 — CID 123523471

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

benzyl 6-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]indazole-1-carboxylate (PubChem CID 123523471) has the molecular formula C40H29ClFN9O4 and a molecular weight of 754.18 g/mol. Its IUPAC name is benzyl 6-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]indazole-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 6-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]indazole-1-carboxylate
• PubChem CID: 123523471
• Molecular Formula: C40H29ClFN9O4
• Molecular Weight: 754.18 g/mol
• Exact Mass: 753.20
• IUPAC Name: benzyl 6-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]indazole-1-carboxylate
• SMILES: O=C(Nc1ccc2cnn(C(=O)OCc3ccccc3)c2c1)C1c2cccc(-c3ccncc3)c2CCN1C(=O)C=Cc1c(-n2cnnn2)ccc(Cl)c1F
• InChI: InChI=1S/C40H29ClFN9O4/c41-33-12-13-34(50-24-44-47-48-50)32(37(33)42)11-14-36(52)49-20-17-30-29(26-15-18-43-19-16-26)7-4-8-31(30)38(49)39(53)46-28-10-9-27-22-45-51(35(27)21-28)40(54)55-23-25-5-2-1-3-6-25/h1-16,18-19,21-22,24,38H,17,20,23H2,(H,46,53)
• InChIKey: SWBPQMJLBAANSD-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 150.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.18
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
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-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]indazole-1-carboxylate?

The IUPAC name of benzyl 6-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]indazole-1-carboxylate (CID 123523471) is benzyl 6-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]indazole-1-carboxylate.

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

The canonical SMILES for benzyl 6-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]indazole-1-carboxylate is O=C(Nc1ccc2cnn(C(=O)OCc3ccccc3)c2c1)C1c2cccc(-c3ccncc3)c2CCN1C(=O)C=Cc1c(-n2cnnn2)ccc(Cl)c1F.

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

The InChIKey is SWBPQMJLBAANSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29ClFN9O4/c41-33-12-13-34(50-24-44-47-48-50)32(37(33)42)11-14-36(52)49-20-17-30-29(26-15-18-43-19-16-26)7-4-8-31(30)38(49)39(53)46-28-10-9-27-22-45-51(35(27)21-28)40(54)55-23-25-5-2-1-3-6-25/h1-16,18-19,21-22,24,38H,17,20,23H2,(H,46,53).

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

benzyl 6-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]indazole-1-carboxylate has a molecular weight of 754.18 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 123523471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).