3-N-(cyclopropylmethyl)-2-(dimethylamino)-7-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide;2,2,2-trifluoroacetic acid

C20H28F3N5O4 — CID 155826441

IUPAC3-N-(cyclopropylmethyl)-2-(dimethylamino)-7-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)N1CCc2cc(C(=O)NCC3CC3)c(N(C)C)nc2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O2.C2HF3O2/c1-19-18(25)23-8-6-13-10-14(17(24)20-11-12-4-5-12)16(22(2)3)21-15(13)7-9-23;3-2(4,5)1(6)7/h10,12H,4-9,11H2,1-3H3,(H,19,25)(H,20,24);(H,6,7)
InChIKeyCWPMAXLWNFUOTO-UHFFFAOYSA-N
MW459.47 g/mol
LogP1.66
Rot. Bonds4

About 3-N-(cyclopropylmethyl)-2-(dimethylamino)-7-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide;2,2,2-trifluoroacetic acid

3-N-(cyclopropylmethyl)-2-(dimethylamino)-7-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155826441) has the molecular formula C20H28F3N5O4 and a molecular weight of 459.47 g/mol. Its IUPAC name is 3-N-(cyclopropylmethyl)-2-(dimethylamino)-7-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-N-(cyclopropylmethyl)-2-(dimethylamino)-7-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide;2,2,2-trifluoroacetic acid
PubChem CID155826441
Molecular FormulaC20H28F3N5O4
Molecular Weight459.47 g/mol
Exact Mass459.21
IUPAC Name3-N-(cyclopropylmethyl)-2-(dimethylamino)-7-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)N1CCc2cc(C(=O)NCC3CC3)c(N(C)C)nc2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O2.C2HF3O2/c1-19-18(25)23-8-6-13-10-14(17(24)20-11-12-4-5-12)16(22(2)3)21-15(13)7-9-23;3-2(4,5)1(6)7/h10,12H,4-9,11H2,1-3H3,(H,19,25)(H,20,24);(H,6,7)
InChIKeyCWPMAXLWNFUOTO-UHFFFAOYSA-N
XLogP1.66
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(cyclopropylmethyl)-2-(dimethylamino)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 155832347
2-(dimethylamino)-7-(dimethylsulfamoyl)-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118743968
2-(dimethylamino)-7-(2-phenylethyl)-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155848209
2-(cyclopropylmethylamino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155851082
2-(dimethylamino)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155843314
7-(cyclopropylmethyl)-N,N-dimethyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155856049
7-(cyclopropylmethyl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 118745863
[7-benzyl-2-(dimethylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155840130
7-(cyclopropylmethyl)-N,N-dimethyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155847292
2-(cyclopropylmethylamino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155846843
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2,3,4,5-tetrafluorobenzamide;2,2,2-trifluoroacetic acid
CID 157295815
7-propanoyl-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 155836572

Frequently Asked Questions

What is the IUPAC name of 3-N-(cyclopropylmethyl)-2-(dimethylamino)-7-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-N-(cyclopropylmethyl)-2-(dimethylamino)-7-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide;2,2,2-trifluoroacetic acid (CID 155826441) is 3-N-(cyclopropylmethyl)-2-(dimethylamino)-7-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-N-(cyclopropylmethyl)-2-(dimethylamino)-7-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-N-(cyclopropylmethyl)-2-(dimethylamino)-7-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide;2,2,2-trifluoroacetic acid is CNC(=O)N1CCc2cc(C(=O)NCC3CC3)c(N(C)C)nc2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-N-(cyclopropylmethyl)-2-(dimethylamino)-7-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CWPMAXLWNFUOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2.C2HF3O2/c1-19-18(25)23-8-6-13-10-14(17(24)20-11-12-4-5-12)16(22(2)3)21-15(13)7-9-23;3-2(4,5)1(6)7/h10,12H,4-9,11H2,1-3H3,(H,19,25)(H,20,24);(H,6,7).
What are the key properties of 3-N-(cyclopropylmethyl)-2-(dimethylamino)-7-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide;2,2,2-trifluoroacetic acid?
3-N-(cyclopropylmethyl)-2-(dimethylamino)-7-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 459.47 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(cyclopropylmethyl)-2-(dimethylamino)-7-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).