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

C19H26F3N3O4 — CID 155866886

IUPAC2-(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
SMILESO=C(CC1CN(C2CCC2)Cc2cccn2C1)N1CCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2.C2HF3O2/c21-17(20-8-3-9-22-20)10-14-11-18-7-2-6-16(18)13-19(12-14)15-4-1-5-15;3-2(4,5)1(6)7/h2,6-7,14-15H,1,3-5,8-13H2;(H,6,7)
InChIKeyHIWURPNJEKVUKQ-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.66
Rot. Bonds3

About 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

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 (PubChem CID 155866886) has the molecular formula C19H26F3N3O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID155866886
Molecular FormulaC19H26F3N3O4
Molecular Weight417.43 g/mol
Exact Mass417.19
IUPAC Name2-(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
SMILESO=C(CC1CN(C2CCC2)Cc2cccn2C1)N1CCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2.C2HF3O2/c21-17(20-8-3-9-22-20)10-14-11-18-7-2-6-16(18)13-19(12-14)15-4-1-5-15;3-2(4,5)1(6)7/h2,6-7,14-15H,1,3-5,8-13H2;(H,6,7)
InChIKeyHIWURPNJEKVUKQ-UHFFFAOYSA-N
XLogP2.66
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclopentyl-N-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155829360
2-[(3aR,7S,7aS)-2-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155848712
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
2-(oxan-4-yl)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155844667
2-cyclohexyl-1-(1,2-oxazolidin-2-yl)ethanone
CID 14580111
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-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone
CID 131695962
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
[(3aR,7aR)-5-cyclohexyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127022953
2-[[(4S)-2-cyclobutyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-N,N-dimethylacetamide
CID 124811584
2-[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(1,2-oxazolidin-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155854325

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CC1CN(C2CCC2)Cc2cccn2C1)N1CCCO1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is HIWURPNJEKVUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.C2HF3O2/c21-17(20-8-3-9-22-20)10-14-11-18-7-2-6-16(18)13-19(12-14)15-4-1-5-15;3-2(4,5)1(6)7/h2,6-7,14-15H,1,3-5,8-13H2;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 417.43 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155866886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).