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)

C27H34F6N4O5 — CID 155848209

IUPAC2-(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)
SMILESCC(C)NC(=O)c1cc2c(nc1N(C)C)CCN(CCc1ccccc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32N4O.2C2HF3O2/c1-17(2)24-23(28)20-16-19-11-14-27(13-10-18-8-6-5-7-9-18)15-12-21(19)25-22(20)26(3)4;2*3-2(4,5)1(6)7/h5-9,16-17H,10-15H2,1-4H3,(H,24,28);2*(H,6,7)
InChIKeyNCONZCKCPDXMQJ-UHFFFAOYSA-N
MW608.58 g/mol
LogP4.20
Rot. Bonds6

About 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)

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) (PubChem CID 155848209) has the molecular formula C27H34F6N4O5 and a molecular weight of 608.58 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name2-(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)
PubChem CID155848209
Molecular FormulaC27H34F6N4O5
Molecular Weight608.58 g/mol
Exact Mass608.24
IUPAC Name2-(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)
SMILESCC(C)NC(=O)c1cc2c(nc1N(C)C)CCN(CCc1ccccc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32N4O.2C2HF3O2/c1-17(2)24-23(28)20-16-19-11-14-27(13-10-18-8-6-5-7-9-18)15-12-21(19)25-22(20)26(3)4;2*3-2(4,5)1(6)7/h5-9,16-17H,10-15H2,1-4H3,(H,24,28);2*(H,6,7)
InChIKeyNCONZCKCPDXMQJ-UHFFFAOYSA-N
XLogP4.20
TPSA123.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.58
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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) with MolForge

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Related Compounds

2-(dimethylamino)-7-[(3-methoxyphenyl)methyl]-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155847335
[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
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
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
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-(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
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-N-methyl-2-(2-methylpropylamino)-3-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide
CID 155901437
4-(2-phenylethyl)-N-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]piperazine-1-carboxamide
CID 125445404
N-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]-5-propan-2-ylthiadiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155864718
1-[2-[4-(2-phenylethyl)piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea
CID 51281374
3-methyl-7-(2-phenylethyl)-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridine
CID 24731725

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CC(C)NC(=O)c1cc2c(nc1N(C)C)CCN(CCc1ccccc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is NCONZCKCPDXMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O.2C2HF3O2/c1-17(2)24-23(28)20-16-19-11-14-27(13-10-18-8-6-5-7-9-18)15-12-21(19)25-22(20)26(3)4;2*3-2(4,5)1(6)7/h5-9,16-17H,10-15H2,1-4H3,(H,24,28);2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 608.58 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 155848209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).