1,4-diazepan-1-yl-[5-fluoro-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid

C27H25F4N3O6S — CID 68774127

IUPAC1,4-diazepan-1-yl-[5-fluoro-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(S(=O)(=O)n2cc(C(=O)N3CCCNCC3)c3cc(F)ccc32)c2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24FN3O4S.C2HF3O2/c1-33-23-9-10-24(19-6-3-2-5-18(19)23)34(31,32)29-16-21(20-15-17(26)7-8-22(20)29)25(30)28-13-4-11-27-12-14-28;3-2(4,5)1(6)7/h2-3,5-10,15-16,27H,4,11-14H2,1H3;(H,6,7)
InChIKeyIUKAHIWSAVZQCA-UHFFFAOYSA-N
MW595.57 g/mol
LogP4.25
Rot. Bonds4

About 1,4-diazepan-1-yl-[5-fluoro-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid

1,4-diazepan-1-yl-[5-fluoro-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 68774127) has the molecular formula C27H25F4N3O6S and a molecular weight of 595.57 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[5-fluoro-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[5-fluoro-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID68774127
Molecular FormulaC27H25F4N3O6S
Molecular Weight595.57 g/mol
Exact Mass595.14
IUPAC Name1,4-diazepan-1-yl-[5-fluoro-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(S(=O)(=O)n2cc(C(=O)N3CCCNCC3)c3cc(F)ccc32)c2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24FN3O4S.C2HF3O2/c1-33-23-9-10-24(19-6-3-2-5-18(19)23)34(31,32)29-16-21(20-15-17(26)7-8-22(20)29)25(30)28-13-4-11-27-12-14-28;3-2(4,5)1(6)7/h2-3,5-10,15-16,27H,4,11-14H2,1H3;(H,6,7)
InChIKeyIUKAHIWSAVZQCA-UHFFFAOYSA-N
XLogP4.25
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.57
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[5-fluoro-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,4-diazepan-1-yl-[5-fluoro-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid (CID 68774127) is 1,4-diazepan-1-yl-[5-fluoro-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,4-diazepan-1-yl-[5-fluoro-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,4-diazepan-1-yl-[5-fluoro-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid is COc1ccc(S(=O)(=O)n2cc(C(=O)N3CCCNCC3)c3cc(F)ccc32)c2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 1,4-diazepan-1-yl-[5-fluoro-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is IUKAHIWSAVZQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4S.C2HF3O2/c1-33-23-9-10-24(19-6-3-2-5-18(19)23)34(31,32)29-16-21(20-15-17(26)7-8-22(20)29)25(30)28-13-4-11-27-12-14-28;3-2(4,5)1(6)7/h2-3,5-10,15-16,27H,4,11-14H2,1H3;(H,6,7).
What are the key properties of 1,4-diazepan-1-yl-[5-fluoro-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid?
1,4-diazepan-1-yl-[5-fluoro-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 595.57 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[5-fluoro-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68774127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).