phenyl 4-[2-(1-methylindazol-3-yl)ethylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid

C25H29F3N4O4 — CID 166209310

IUPACphenyl 4-[2-(1-methylindazol-3-yl)ethylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCn1nc(CCNC2CCCN(C(=O)Oc3ccccc3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N4O2.C2HF3O2/c1-26-22-12-6-5-11-20(22)21(25-26)13-15-24-18-8-7-16-27(17-14-18)23(28)29-19-9-3-2-4-10-19;3-2(4,5)1(6)7/h2-6,9-12,18,24H,7-8,13-17H2,1H3;(H,6,7)
InChIKeyQYSGUDGHDWDEMK-UHFFFAOYSA-N
MW506.53 g/mol
LogP4.39
Rot. Bonds5

About phenyl 4-[2-(1-methylindazol-3-yl)ethylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid

phenyl 4-[2-(1-methylindazol-3-yl)ethylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 166209310) has the molecular formula C25H29F3N4O4 and a molecular weight of 506.53 g/mol. Its IUPAC name is phenyl 4-[2-(1-methylindazol-3-yl)ethylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namephenyl 4-[2-(1-methylindazol-3-yl)ethylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID166209310
Molecular FormulaC25H29F3N4O4
Molecular Weight506.53 g/mol
Exact Mass506.21
IUPAC Namephenyl 4-[2-(1-methylindazol-3-yl)ethylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCn1nc(CCNC2CCCN(C(=O)Oc3ccccc3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N4O2.C2HF3O2/c1-26-22-12-6-5-11-20(22)21(25-26)13-15-24-18-8-7-16-27(17-14-18)23(28)29-19-9-3-2-4-10-19;3-2(4,5)1(6)7/h2-6,9-12,18,24H,7-8,13-17H2,1H3;(H,6,7)
InChIKeyQYSGUDGHDWDEMK-UHFFFAOYSA-N
XLogP4.39
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-[2-(1-methylindazol-3-yl)ethylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of phenyl 4-[2-(1-methylindazol-3-yl)ethylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid (CID 166209310) is phenyl 4-[2-(1-methylindazol-3-yl)ethylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for phenyl 4-[2-(1-methylindazol-3-yl)ethylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for phenyl 4-[2-(1-methylindazol-3-yl)ethylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid is Cn1nc(CCNC2CCCN(C(=O)Oc3ccccc3)CC2)c2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of phenyl 4-[2-(1-methylindazol-3-yl)ethylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is QYSGUDGHDWDEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2.C2HF3O2/c1-26-22-12-6-5-11-20(22)21(25-26)13-15-24-18-8-7-16-27(17-14-18)23(28)29-19-9-3-2-4-10-19;3-2(4,5)1(6)7/h2-6,9-12,18,24H,7-8,13-17H2,1H3;(H,6,7).
What are the key properties of phenyl 4-[2-(1-methylindazol-3-yl)ethylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid?
phenyl 4-[2-(1-methylindazol-3-yl)ethylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 506.53 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[2-(1-methylindazol-3-yl)ethylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166209310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).