3-[5-(cyclopropylsulfanylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-oxoisoquinoline-6-carboxamide

C34H33F2N3O3S — CID 123186471

IUPAC3-[5-(cyclopropylsulfanylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-oxoisoquinoline-6-carboxamide
SMILESO=C(CCCCc1cc2cc(C(=O)NC3CCCc4cc(F)ccc43)ccc2c(=O)n1-c1ccc(F)cc1)NSC1CC1
InChIInChI=1S/C34H33F2N3O3S/c35-24-9-12-26(13-10-24)39-27(5-1-2-7-32(40)38-43-28-14-15-28)20-23-18-22(8-16-30(23)34(39)42)33(41)37-31-6-3-4-21-19-25(36)11-17-29(21)31/h8-13,16-20,28,31H,1-7,14-15H2,(H,37,41)(H,38,40)
InChIKeyXEVONGUVBROJLJ-UHFFFAOYSA-N
MW601.72 g/mol
LogP6.72
Rot. Bonds10

About 3-[5-(cyclopropylsulfanylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-oxoisoquinoline-6-carboxamide

3-[5-(cyclopropylsulfanylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-oxoisoquinoline-6-carboxamide (PubChem CID 123186471) has the molecular formula C34H33F2N3O3S and a molecular weight of 601.72 g/mol. Its IUPAC name is 3-[5-(cyclopropylsulfanylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-oxoisoquinoline-6-carboxamide.

Molecular Properties

Compound Name3-[5-(cyclopropylsulfanylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-oxoisoquinoline-6-carboxamide
PubChem CID123186471
Molecular FormulaC34H33F2N3O3S
Molecular Weight601.72 g/mol
Exact Mass601.22
IUPAC Name3-[5-(cyclopropylsulfanylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-oxoisoquinoline-6-carboxamide
SMILESO=C(CCCCc1cc2cc(C(=O)NC3CCCc4cc(F)ccc43)ccc2c(=O)n1-c1ccc(F)cc1)NSC1CC1
InChIInChI=1S/C34H33F2N3O3S/c35-24-9-12-26(13-10-24)39-27(5-1-2-7-32(40)38-43-28-14-15-28)20-23-18-22(8-16-30(23)34(39)42)33(41)37-31-6-3-4-21-19-25(36)11-17-29(21)31/h8-13,16-20,28,31H,1-7,14-15H2,(H,37,41)(H,38,40)
InChIKeyXEVONGUVBROJLJ-UHFFFAOYSA-N
XLogP6.72
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.72
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(cyclopropylsulfanylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-oxoisoquinoline-6-carboxamide?
The IUPAC name of 3-[5-(cyclopropylsulfanylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-oxoisoquinoline-6-carboxamide (CID 123186471) is 3-[5-(cyclopropylsulfanylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-oxoisoquinoline-6-carboxamide.
What is the SMILES notation for 3-[5-(cyclopropylsulfanylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-oxoisoquinoline-6-carboxamide?
The canonical SMILES for 3-[5-(cyclopropylsulfanylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-oxoisoquinoline-6-carboxamide is O=C(CCCCc1cc2cc(C(=O)NC3CCCc4cc(F)ccc43)ccc2c(=O)n1-c1ccc(F)cc1)NSC1CC1.
What is the InChIKey of 3-[5-(cyclopropylsulfanylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-oxoisoquinoline-6-carboxamide?
The InChIKey is XEVONGUVBROJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2N3O3S/c35-24-9-12-26(13-10-24)39-27(5-1-2-7-32(40)38-43-28-14-15-28)20-23-18-22(8-16-30(23)34(39)42)33(41)37-31-6-3-4-21-19-25(36)11-17-29(21)31/h8-13,16-20,28,31H,1-7,14-15H2,(H,37,41)(H,38,40).
What are the key properties of 3-[5-(cyclopropylsulfanylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-oxoisoquinoline-6-carboxamide?
3-[5-(cyclopropylsulfanylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-oxoisoquinoline-6-carboxamide has a molecular weight of 601.72 g/mol, XLogP of 6.72, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(cyclopropylsulfanylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-oxoisoquinoline-6-carboxamide is sourced from PubChem (CID 123186471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).