8-[2-carboxy-2-[[2,6-difluoro-4-[N-sulfinato-4-(1,2,4-triazol-1-yl)anilino]benzoyl]amino]ethyl]-5-(2,6-dimethoxyphenyl)isoquinoline

C35H27F2N6O7S- — CID 175564582

IUPAC8-[2-carboxy-2-[[2,6-difluoro-4-[N-sulfinato-4-(1,2,4-triazol-1-yl)anilino]benzoyl]amino]ethyl]-5-(2,6-dimethoxyphenyl)isoquinoline
SMILESCOc1cccc(OC)c1-c1ccc(CC(NC(=O)c2c(F)cc(N(c3ccc(-n4cncn4)cc3)S(=O)[O-])cc2F)C(=O)O)c2cnccc12
InChIInChI=1S/C35H28F2N6O7S/c1-49-30-4-3-5-31(50-2)32(30)25-11-6-20(26-17-38-13-12-24(25)26)14-29(35(45)46)41-34(44)33-27(36)15-23(16-28(33)37)43(51(47)48)22-9-7-21(8-10-22)42-19-39-18-40-42/h3-13,15-19,29H,14H2,1-2H3,(H,41,44)(H,45,46)(H,47,48)/p-1
InChIKeyJSDOGFZBHZGQLO-UHFFFAOYSA-M
MW713.70 g/mol
LogP5.14
Rot. Bonds12

About 8-[2-carboxy-2-[[2,6-difluoro-4-[N-sulfinato-4-(1,2,4-triazol-1-yl)anilino]benzoyl]amino]ethyl]-5-(2,6-dimethoxyphenyl)isoquinoline

8-[2-carboxy-2-[[2,6-difluoro-4-[N-sulfinato-4-(1,2,4-triazol-1-yl)anilino]benzoyl]amino]ethyl]-5-(2,6-dimethoxyphenyl)isoquinoline (PubChem CID 175564582) has the molecular formula C35H27F2N6O7S- and a molecular weight of 713.70 g/mol. Its IUPAC name is 8-[2-carboxy-2-[[2,6-difluoro-4-[N-sulfinato-4-(1,2,4-triazol-1-yl)anilino]benzoyl]amino]ethyl]-5-(2,6-dimethoxyphenyl)isoquinoline.

Molecular Properties

Compound Name8-[2-carboxy-2-[[2,6-difluoro-4-[N-sulfinato-4-(1,2,4-triazol-1-yl)anilino]benzoyl]amino]ethyl]-5-(2,6-dimethoxyphenyl)isoquinoline
PubChem CID175564582
Molecular FormulaC35H27F2N6O7S-
Molecular Weight713.70 g/mol
Exact Mass713.16
IUPAC Name8-[2-carboxy-2-[[2,6-difluoro-4-[N-sulfinato-4-(1,2,4-triazol-1-yl)anilino]benzoyl]amino]ethyl]-5-(2,6-dimethoxyphenyl)isoquinoline
SMILESCOc1cccc(OC)c1-c1ccc(CC(NC(=O)c2c(F)cc(N(c3ccc(-n4cncn4)cc3)S(=O)[O-])cc2F)C(=O)O)c2cnccc12
InChIInChI=1S/C35H28F2N6O7S/c1-49-30-4-3-5-31(50-2)32(30)25-11-6-20(26-17-38-13-12-24(25)26)14-29(35(45)46)41-34(44)33-27(36)15-23(16-28(33)37)43(51(47)48)22-9-7-21(8-10-22)42-19-39-18-40-42/h3-13,15-19,29H,14H2,1-2H3,(H,41,44)(H,45,46)(H,47,48)/p-1
InChIKeyJSDOGFZBHZGQLO-UHFFFAOYSA-M
XLogP5.14
TPSA171.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.70
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8-[2-carboxy-2-[[2,6-difluoro-4-[N-sulfinato-4-(1,2,4-triazol-1-yl)anilino]benzoyl]amino]ethyl]-5-(2,6-dimethoxyphenyl)isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-carboxy-2-[[2,6-difluoro-4-[N-sulfinato-4-(1,2,4-triazol-1-yl)anilino]benzoyl]amino]ethyl]-5-(2,6-dimethoxyphenyl)isoquinoline?
The IUPAC name of 8-[2-carboxy-2-[[2,6-difluoro-4-[N-sulfinato-4-(1,2,4-triazol-1-yl)anilino]benzoyl]amino]ethyl]-5-(2,6-dimethoxyphenyl)isoquinoline (CID 175564582) is 8-[2-carboxy-2-[[2,6-difluoro-4-[N-sulfinato-4-(1,2,4-triazol-1-yl)anilino]benzoyl]amino]ethyl]-5-(2,6-dimethoxyphenyl)isoquinoline.
What is the SMILES notation for 8-[2-carboxy-2-[[2,6-difluoro-4-[N-sulfinato-4-(1,2,4-triazol-1-yl)anilino]benzoyl]amino]ethyl]-5-(2,6-dimethoxyphenyl)isoquinoline?
The canonical SMILES for 8-[2-carboxy-2-[[2,6-difluoro-4-[N-sulfinato-4-(1,2,4-triazol-1-yl)anilino]benzoyl]amino]ethyl]-5-(2,6-dimethoxyphenyl)isoquinoline is COc1cccc(OC)c1-c1ccc(CC(NC(=O)c2c(F)cc(N(c3ccc(-n4cncn4)cc3)S(=O)[O-])cc2F)C(=O)O)c2cnccc12.
What is the InChIKey of 8-[2-carboxy-2-[[2,6-difluoro-4-[N-sulfinato-4-(1,2,4-triazol-1-yl)anilino]benzoyl]amino]ethyl]-5-(2,6-dimethoxyphenyl)isoquinoline?
The InChIKey is JSDOGFZBHZGQLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H28F2N6O7S/c1-49-30-4-3-5-31(50-2)32(30)25-11-6-20(26-17-38-13-12-24(25)26)14-29(35(45)46)41-34(44)33-27(36)15-23(16-28(33)37)43(51(47)48)22-9-7-21(8-10-22)42-19-39-18-40-42/h3-13,15-19,29H,14H2,1-2H3,(H,41,44)(H,45,46)(H,47,48)/p-1.
What are the key properties of 8-[2-carboxy-2-[[2,6-difluoro-4-[N-sulfinato-4-(1,2,4-triazol-1-yl)anilino]benzoyl]amino]ethyl]-5-(2,6-dimethoxyphenyl)isoquinoline?
8-[2-carboxy-2-[[2,6-difluoro-4-[N-sulfinato-4-(1,2,4-triazol-1-yl)anilino]benzoyl]amino]ethyl]-5-(2,6-dimethoxyphenyl)isoquinoline has a molecular weight of 713.70 g/mol, XLogP of 5.14, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-carboxy-2-[[2,6-difluoro-4-[N-sulfinato-4-(1,2,4-triazol-1-yl)anilino]benzoyl]amino]ethyl]-5-(2,6-dimethoxyphenyl)isoquinoline is sourced from PubChem (CID 175564582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).