N-methyl-2-[2-(naphthalen-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide;2,2,2-trifluoroacetic acid

C24H26F3N3O3 — CID 155866463

IUPACN-methyl-2-[2-(naphthalen-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)CC1CN(Cc2cccc3ccccc23)Cc2cccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N3O.C2HF3O2/c1-23-22(26)12-17-13-24(16-20-9-5-11-25(20)14-17)15-19-8-4-7-18-6-2-3-10-21(18)19;3-2(4,5)1(6)7/h2-11,17H,12-16H2,1H3,(H,23,26);(H,6,7)
InChIKeyPUOCEDLFVNKDNV-UHFFFAOYSA-N
MW461.48 g/mol
LogP4.04
Rot. Bonds4

About N-methyl-2-[2-(naphthalen-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide;2,2,2-trifluoroacetic acid

N-methyl-2-[2-(naphthalen-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155866463) has the molecular formula C24H26F3N3O3 and a molecular weight of 461.48 g/mol. Its IUPAC name is N-methyl-2-[2-(naphthalen-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-2-[2-(naphthalen-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155866463
Molecular FormulaC24H26F3N3O3
Molecular Weight461.48 g/mol
Exact Mass461.19
IUPAC NameN-methyl-2-[2-(naphthalen-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)CC1CN(Cc2cccc3ccccc23)Cc2cccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N3O.C2HF3O2/c1-23-22(26)12-17-13-24(16-20-9-5-11-25(20)14-17)15-19-8-4-7-18-6-2-3-10-21(18)19;3-2(4,5)1(6)7/h2-11,17H,12-16H2,1H3,(H,23,26);(H,6,7)
InChIKeyPUOCEDLFVNKDNV-UHFFFAOYSA-N
XLogP4.04
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 155866468
2-[2-[(2-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155866850
N-methyl-2-(2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl)acetamide;2,2,2-trifluoroacetic acid
CID 155866490
2-[5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 155863599
2-[5-[(2-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 155860751
N-methyl-2-[2-(quinoline-3-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide
CID 131695835
N-methyl-2-[5-(quinolin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]acetamide;2,2,2-trifluoroacetic acid
CID 171693397
4-(2-methoxyethyl)-2-[(3-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155866501
2-(2-cyclobutyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl)-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155866886
N-methyl-2-[5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]acetamide;2,2,2-trifluoroacetic acid
CID 171694951
N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155866877
N-methyl-2-[5-[(4-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155860747

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2-(naphthalen-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-2-[2-(naphthalen-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide;2,2,2-trifluoroacetic acid (CID 155866463) is N-methyl-2-[2-(naphthalen-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-2-[2-(naphthalen-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-2-[2-(naphthalen-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide;2,2,2-trifluoroacetic acid is CNC(=O)CC1CN(Cc2cccc3ccccc23)Cc2cccn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-2-[2-(naphthalen-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is PUOCEDLFVNKDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O.C2HF3O2/c1-23-22(26)12-17-13-24(16-20-9-5-11-25(20)14-17)15-19-8-4-7-18-6-2-3-10-21(18)19;3-2(4,5)1(6)7/h2-11,17H,12-16H2,1H3,(H,23,26);(H,6,7).
What are the key properties of N-methyl-2-[2-(naphthalen-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide;2,2,2-trifluoroacetic acid?
N-methyl-2-[2-(naphthalen-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 461.48 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[2-(naphthalen-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).