[7-benzyl-2-(dimethylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C27H32F6N4O5 — CID 155840130

IUPAC[7-benzyl-2-(dimethylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)c1nc2c(cc1C(=O)N1CCCC1)CCN(Cc1ccccc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30N4O.2C2HF3O2/c1-25(2)22-20(23(28)27-12-6-7-13-27)16-19-10-14-26(15-11-21(19)24-22)17-18-8-4-3-5-9-18;2*3-2(4,5)1(6)7/h3-5,8-9,16H,6-7,10-15,17H2,1-2H3;2*(H,6,7)
InChIKeyVSEAKSQZSCGBPH-UHFFFAOYSA-N
MW606.56 g/mol
LogP4.25
Rot. Bonds4

About [7-benzyl-2-(dimethylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[7-benzyl-2-(dimethylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155840130) has the molecular formula C27H32F6N4O5 and a molecular weight of 606.56 g/mol. Its IUPAC name is [7-benzyl-2-(dimethylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[7-benzyl-2-(dimethylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155840130
Molecular FormulaC27H32F6N4O5
Molecular Weight606.56 g/mol
Exact Mass606.23
IUPAC Name[7-benzyl-2-(dimethylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)c1nc2c(cc1C(=O)N1CCCC1)CCN(Cc1ccccc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30N4O.2C2HF3O2/c1-25(2)22-20(23(28)27-12-6-7-13-27)16-19-10-14-26(15-11-21(19)24-22)17-18-8-4-3-5-9-18;2*3-2(4,5)1(6)7/h3-5,8-9,16H,6-7,10-15,17H2,1-2H3;2*(H,6,7)
InChIKeyVSEAKSQZSCGBPH-UHFFFAOYSA-N
XLogP4.25
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.56
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [7-benzyl-2-(dimethylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-pyrrolidin-1-ylmethanone;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
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-(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
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
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
(4-benzyl-1,4-diazepan-1-yl)-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 30767567
(4-benzylpiperazin-1-yl)-(3,4-dihydro-2H-chromen-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 154885137
[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 4035755
6-benzyl-2-chloro-N,N-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 42870418
(4-benzylpiperazin-1-yl)-[4-(dimethylamino)-1-methylpyrazolo[5,4-d]pyrimidin-6-yl]methanone
CID 53181449
(4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 46422149
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

Frequently Asked Questions

What is the IUPAC name of [7-benzyl-2-(dimethylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [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) is [7-benzyl-2-(dimethylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [7-benzyl-2-(dimethylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [7-benzyl-2-(dimethylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) is CN(C)c1nc2c(cc1C(=O)N1CCCC1)CCN(Cc1ccccc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [7-benzyl-2-(dimethylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VSEAKSQZSCGBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O.2C2HF3O2/c1-25(2)22-20(23(28)27-12-6-7-13-27)16-19-10-14-26(15-11-21(19)24-22)17-18-8-4-3-5-9-18;2*3-2(4,5)1(6)7/h3-5,8-9,16H,6-7,10-15,17H2,1-2H3;2*(H,6,7).
What are the key properties of [7-benzyl-2-(dimethylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
[7-benzyl-2-(dimethylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 606.56 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-benzyl-2-(dimethylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155840130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).