8-fluoro-4-(imidazole-1-carbonylsulfanyloxy)-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C26H22F4N4O8S — CID 175214460

IUPAC8-fluoro-4-(imidazole-1-carbonylsulfanyloxy)-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCOC(=O)CN(C(=O)C(F)(F)F)c1c(OCc2ccccc2)cc2c(c1F)CN(C(=O)O)CC2OSC(=O)n1ccnc1
InChIInChI=1S/C26H22F4N4O8S/c1-40-20(35)12-34(23(36)26(28,29)30)22-18(41-13-15-5-3-2-4-6-15)9-16-17(21(22)27)10-33(24(37)38)11-19(16)42-43-25(39)32-8-7-31-14-32/h2-9,14,19H,10-13H2,1H3,(H,37,38)
InChIKeyGCPUJXMWFUHJRF-UHFFFAOYSA-N
MW626.54 g/mol
LogP4.54
Rot. Bonds8

About 8-fluoro-4-(imidazole-1-carbonylsulfanyloxy)-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

8-fluoro-4-(imidazole-1-carbonylsulfanyloxy)-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 175214460) has the molecular formula C26H22F4N4O8S and a molecular weight of 626.54 g/mol. Its IUPAC name is 8-fluoro-4-(imidazole-1-carbonylsulfanyloxy)-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-4-(imidazole-1-carbonylsulfanyloxy)-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID175214460
Molecular FormulaC26H22F4N4O8S
Molecular Weight626.54 g/mol
Exact Mass626.11
IUPAC Name8-fluoro-4-(imidazole-1-carbonylsulfanyloxy)-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCOC(=O)CN(C(=O)C(F)(F)F)c1c(OCc2ccccc2)cc2c(c1F)CN(C(=O)O)CC2OSC(=O)n1ccnc1
InChIInChI=1S/C26H22F4N4O8S/c1-40-20(35)12-34(23(36)26(28,29)30)22-18(41-13-15-5-3-2-4-6-15)9-16-17(21(22)27)10-33(24(37)38)11-19(16)42-43-25(39)32-8-7-31-14-32/h2-9,14,19H,10-13H2,1H3,(H,37,38)
InChIKeyGCPUJXMWFUHJRF-UHFFFAOYSA-N
XLogP4.54
TPSA140.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.54
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-(imidazole-1-carbonylsulfanyloxy)-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 8-fluoro-4-(imidazole-1-carbonylsulfanyloxy)-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 175214460) is 8-fluoro-4-(imidazole-1-carbonylsulfanyloxy)-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 8-fluoro-4-(imidazole-1-carbonylsulfanyloxy)-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 8-fluoro-4-(imidazole-1-carbonylsulfanyloxy)-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is COC(=O)CN(C(=O)C(F)(F)F)c1c(OCc2ccccc2)cc2c(c1F)CN(C(=O)O)CC2OSC(=O)n1ccnc1.
What is the InChIKey of 8-fluoro-4-(imidazole-1-carbonylsulfanyloxy)-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is GCPUJXMWFUHJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N4O8S/c1-40-20(35)12-34(23(36)26(28,29)30)22-18(41-13-15-5-3-2-4-6-15)9-16-17(21(22)27)10-33(24(37)38)11-19(16)42-43-25(39)32-8-7-31-14-32/h2-9,14,19H,10-13H2,1H3,(H,37,38).
What are the key properties of 8-fluoro-4-(imidazole-1-carbonylsulfanyloxy)-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
8-fluoro-4-(imidazole-1-carbonylsulfanyloxy)-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 626.54 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-(imidazole-1-carbonylsulfanyloxy)-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 175214460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).