2-(dimethylamino)-N-methyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C23H28F6N4O6 — CID 155834716

IUPAC2-(dimethylamino)-N-methyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)c1cc2c(nc1N(C)C)CCN(Cc1ccc(C)o1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O2.2C2HF3O2/c1-13-5-6-15(25-13)12-23-9-7-14-11-16(19(24)20-2)18(22(3)4)21-17(14)8-10-23;2*3-2(4,5)1(6)7/h5-6,11H,7-10,12H2,1-4H3,(H,20,24);2*(H,6,7)
InChIKeyRNHGUCBIXYIPED-UHFFFAOYSA-N
MW570.49 g/mol
LogP3.28
Rot. Bonds4

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

2-(dimethylamino)-N-methyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155834716) has the molecular formula C23H28F6N4O6 and a molecular weight of 570.49 g/mol. Its IUPAC name is 2-(dimethylamino)-N-methyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(dimethylamino)-N-methyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155834716
Molecular FormulaC23H28F6N4O6
Molecular Weight570.49 g/mol
Exact Mass570.19
IUPAC Name2-(dimethylamino)-N-methyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)c1cc2c(nc1N(C)C)CCN(Cc1ccc(C)o1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O2.2C2HF3O2/c1-13-5-6-15(25-13)12-23-9-7-14-11-16(19(24)20-2)18(22(3)4)21-17(14)8-10-23;2*3-2(4,5)1(6)7/h5-6,11H,7-10,12H2,1-4H3,(H,20,24);2*(H,6,7)
InChIKeyRNHGUCBIXYIPED-UHFFFAOYSA-N
XLogP3.28
TPSA136.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.49
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(dimethylamino)-N-methyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

1-ethyl-N-(furan-2-ylmethyl)-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide
CID 859261
(Azepan-1-Yl)(2-{[(Furan-2-Yl)methyl]amino}-6-Methylpyridin-3-Yl)methanone
CID 59625393
2-[3-(4-Fluorobenzoyl)-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridin-1-YL]-N-[(furan-2-YL)methyl]acetamide
CID 20929691
3-[(2-ethylpiperidin-1-yl)carbonyl]-N-(2-furylmethyl)-6-methylpyridin-2-amine
CID 59625236
N-(furan-2-ylmethyl)-6-methyl-2-morpholin-4-ylpyridine-3-carboxamide
CID 126473184
N,N-diethyl-2-(furan-2-ylmethylamino)-6-methylpyridine-3-carboxamide
CID 134135438
2-(Furan-2-ylmethylamino)-6-phenyl-4-(trifluoromethyl)pyridine-3-carboxamide
CID 14687901
1-(1-Ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-3-(furan-2-ylmethyl)urea
CID 23607770
4-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118745748
1-(cyclopropylmethyl)-4-(furan-2-ylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118745749
4-(furan-2-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118745750
4-[(5-ethylfuran-2-yl)methyl]-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118746945

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-methyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(dimethylamino)-N-methyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155834716) is 2-(dimethylamino)-N-methyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(dimethylamino)-N-methyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(dimethylamino)-N-methyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is CNC(=O)c1cc2c(nc1N(C)C)CCN(Cc1ccc(C)o1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(dimethylamino)-N-methyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RNHGUCBIXYIPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2.2C2HF3O2/c1-13-5-6-15(25-13)12-23-9-7-14-11-16(19(24)20-2)18(22(3)4)21-17(14)8-10-23;2*3-2(4,5)1(6)7/h5-6,11H,7-10,12H2,1-4H3,(H,20,24);2*(H,6,7).
What are the key properties of 2-(dimethylamino)-N-methyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
2-(dimethylamino)-N-methyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 570.49 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-methyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155834716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).