[4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid

C26H29F3N4O4 — CID 155867706

IUPAC[4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOCc1cccc(-c2cnc3n2CCN(C(=O)c2ccc(N(C)C)cc2)CC3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N4O2.C2HF3O2/c1-26(2)21-9-7-19(8-10-21)24(29)27-12-11-23-25-16-22(28(23)14-13-27)20-6-4-5-18(15-20)17-30-3;3-2(4,5)1(6)7/h4-10,15-16H,11-14,17H2,1-3H3;(H,6,7)
InChIKeyQDXGVEVBIKLEMZ-UHFFFAOYSA-N
MW518.54 g/mol
LogP4.09
Rot. Bonds5

About [4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid

[4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155867706) has the molecular formula C26H29F3N4O4 and a molecular weight of 518.54 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155867706
Molecular FormulaC26H29F3N4O4
Molecular Weight518.54 g/mol
Exact Mass518.21
IUPAC Name[4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOCc1cccc(-c2cnc3n2CCN(C(=O)c2ccc(N(C)C)cc2)CC3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N4O2.C2HF3O2/c1-26(2)21-9-7-19(8-10-21)24(29)27-12-11-23-25-16-22(28(23)14-13-27)20-6-4-5-18(15-20)17-30-3;3-2(4,5)1(6)7/h4-10,15-16H,11-14,17H2,1-3H3;(H,6,7)
InChIKeyQDXGVEVBIKLEMZ-UHFFFAOYSA-N
XLogP4.09
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[4-(dimethylamino)phenyl]-[3-(2-methoxy-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155868021
(4-methylphenyl)-(3-pyridin-3-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone;2,2,2-trifluoroacetic acid
CID 155850799
[7-ethyl-3-(3-fluorophenyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]-(4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155856979
[3-(3-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155830677
[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-fluorophenyl)methanone
CID 97466939
[3-(methoxymethyl)phenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38168300
3-(3-fluorophenyl)-N,N,7-trimethylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155825613
[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155827930
[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32770513
[4-(dimethylamino)phenyl]-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 90560717
(3-chlorophenyl)-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 155876586
[4-(dimethylamino)phenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38167889

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid (CID 155867706) is [4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid is COCc1cccc(-c2cnc3n2CCN(C(=O)c2ccc(N(C)C)cc2)CC3)c1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is QDXGVEVBIKLEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2.C2HF3O2/c1-26(2)21-9-7-19(8-10-21)24(29)27-12-11-23-25-16-22(28(23)14-13-27)20-6-4-5-18(15-20)17-30-3;3-2(4,5)1(6)7/h4-10,15-16H,11-14,17H2,1-3H3;(H,6,7).
What are the key properties of [4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid?
[4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 518.54 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).