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)

C27H34F6N4O6 — CID 155847335

IUPAC2-(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)
SMILESCOc1cccc(CN2CCc3cc(C(=O)NC(C)C)c(N(C)C)nc3CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32N4O2.2C2HF3O2/c1-16(2)24-23(28)20-14-18-9-11-27(12-10-21(18)25-22(20)26(3)4)15-17-7-6-8-19(13-17)29-5;2*3-2(4,5)1(6)7/h6-8,13-14,16H,9-12,15H2,1-5H3,(H,24,28);2*(H,6,7)
InChIKeyGKTXFMCRGCUELM-UHFFFAOYSA-N
MW624.58 g/mol
LogP4.16
Rot. Bonds6

About 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)

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) (PubChem CID 155847335) has the molecular formula C27H34F6N4O6 and a molecular weight of 624.58 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name2-(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)
PubChem CID155847335
Molecular FormulaC27H34F6N4O6
Molecular Weight624.58 g/mol
Exact Mass624.24
IUPAC Name2-(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)
SMILESCOc1cccc(CN2CCc3cc(C(=O)NC(C)C)c(N(C)C)nc3CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32N4O2.2C2HF3O2/c1-16(2)24-23(28)20-14-18-9-11-27(12-10-21(18)25-22(20)26(3)4)15-17-7-6-8-19(13-17)29-5;2*3-2(4,5)1(6)7/h6-8,13-14,16H,9-12,15H2,1-5H3,(H,24,28);2*(H,6,7)
InChIKeyGKTXFMCRGCUELM-UHFFFAOYSA-N
XLogP4.16
TPSA132.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.58
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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) with MolForge

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Related Compounds

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
[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
6-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 97442553
N-benzyl-6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 155875363
2-[[9-[(3-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155849197
1-[(3-methoxyphenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid
CID 17366637
2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b][1,6]naphthyridine
CID 24731661
8-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 171692683
tert-butyl N-[1-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55982499
[6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-piperidin-1-ylmethanone
CID 97442532
(3aR,8aR)-6-[(3-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 155855177

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is COc1cccc(CN2CCc3cc(C(=O)NC(C)C)c(N(C)C)nc3CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is GKTXFMCRGCUELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2.2C2HF3O2/c1-16(2)24-23(28)20-14-18-9-11-27(12-10-21(18)25-22(20)26(3)4)15-17-7-6-8-19(13-17)29-5;2*3-2(4,5)1(6)7/h6-8,13-14,16H,9-12,15H2,1-5H3,(H,24,28);2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 624.58 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 155847335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).