7-(2-methoxyethyl)-2-(2-methylpropylamino)-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C24H36F6N4O6 — CID 118745862

IUPAC7-(2-methoxyethyl)-2-(2-methylpropylamino)-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCc2cc(C(=O)NC(C)C)c(NCC(C)C)nc2CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H34N4O2.2C2HF3O2/c1-14(2)13-21-19-17(20(25)22-15(3)4)12-16-6-8-24(10-11-26-5)9-7-18(16)23-19;2*3-2(4,5)1(6)7/h12,14-15H,6-11,13H2,1-5H3,(H,21,23)(H,22,25);2*(H,6,7)
InChIKeyOCJCZHOMDKBMLQ-UHFFFAOYSA-N
MW590.56 g/mol
LogP3.60
Rot. Bonds8

About 7-(2-methoxyethyl)-2-(2-methylpropylamino)-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

7-(2-methoxyethyl)-2-(2-methylpropylamino)-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745862) has the molecular formula C24H36F6N4O6 and a molecular weight of 590.56 g/mol. Its IUPAC name is 7-(2-methoxyethyl)-2-(2-methylpropylamino)-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(2-methoxyethyl)-2-(2-methylpropylamino)-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745862
Molecular FormulaC24H36F6N4O6
Molecular Weight590.56 g/mol
Exact Mass590.25
IUPAC Name7-(2-methoxyethyl)-2-(2-methylpropylamino)-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCc2cc(C(=O)NC(C)C)c(NCC(C)C)nc2CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H34N4O2.2C2HF3O2/c1-14(2)13-21-19-17(20(25)22-15(3)4)12-16-6-8-24(10-11-26-5)9-7-18(16)23-19;2*3-2(4,5)1(6)7/h12,14-15H,6-11,13H2,1-5H3,(H,21,23)(H,22,25);2*(H,6,7)
InChIKeyOCJCZHOMDKBMLQ-UHFFFAOYSA-N
XLogP3.60
TPSA141.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.56
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyethyl)-2-(2-methylpropylamino)-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(2-methoxyethyl)-2-(2-methylpropylamino)-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 118745862) is 7-(2-methoxyethyl)-2-(2-methylpropylamino)-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(2-methoxyethyl)-2-(2-methylpropylamino)-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(2-methoxyethyl)-2-(2-methylpropylamino)-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is COCCN1CCc2cc(C(=O)NC(C)C)c(NCC(C)C)nc2CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(2-methoxyethyl)-2-(2-methylpropylamino)-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OCJCZHOMDKBMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2.2C2HF3O2/c1-14(2)13-21-19-17(20(25)22-15(3)4)12-16-6-8-24(10-11-26-5)9-7-18(16)23-19;2*3-2(4,5)1(6)7/h12,14-15H,6-11,13H2,1-5H3,(H,21,23)(H,22,25);2*(H,6,7).
What are the key properties of 7-(2-methoxyethyl)-2-(2-methylpropylamino)-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
7-(2-methoxyethyl)-2-(2-methylpropylamino)-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 590.56 g/mol, XLogP of 3.60, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyethyl)-2-(2-methylpropylamino)-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).