7-[(3-methylimidazol-4-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)

C25H36F9N5O7 — CID 155838612

IUPAC7-[(3-methylimidazol-4-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)
SMILESCn1cncc1CN1CCC2OCCN(CCN3CCCC3)C2CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H33N5O.3C2HF3O2/c1-21-16-20-14-17(21)15-23-8-4-18-19(5-9-23)25-13-12-24(18)11-10-22-6-2-3-7-22;3*3-2(4,5)1(6)7/h14,16,18-19H,2-13,15H2,1H3;3*(H,6,7)
InChIKeyVMQPXNLHOSYHPE-UHFFFAOYSA-N
MW689.57 g/mol
LogP3.08
Rot. Bonds5

About 7-[(3-methylimidazol-4-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)

7-[(3-methylimidazol-4-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155838612) has the molecular formula C25H36F9N5O7 and a molecular weight of 689.57 g/mol. Its IUPAC name is 7-[(3-methylimidazol-4-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-[(3-methylimidazol-4-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)
PubChem CID155838612
Molecular FormulaC25H36F9N5O7
Molecular Weight689.57 g/mol
Exact Mass689.25
IUPAC Name7-[(3-methylimidazol-4-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)
SMILESCn1cncc1CN1CCC2OCCN(CCN3CCCC3)C2CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H33N5O.3C2HF3O2/c1-21-16-20-14-17(21)15-23-8-4-18-19(5-9-23)25-13-12-24(18)11-10-22-6-2-3-7-22;3*3-2(4,5)1(6)7/h14,16,18-19H,2-13,15H2,1H3;3*(H,6,7)
InChIKeyVMQPXNLHOSYHPE-UHFFFAOYSA-N
XLogP3.08
TPSA148.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.57
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 7-[(3-methylimidazol-4-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-Methylimidazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118744418
1-(2-Methoxyethyl)-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745702
7-(Oxolan-3-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118745772
N-ethyl-N-[[7-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746022
7-(oxan-4-yl)-2-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 118746473
7-(2-Methoxyethyl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155826777
4-[[7-(Oxan-4-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155831214
N-methyl-N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155840482
1-[7-[(3-Methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155857209
1-[(4aS,9aS)-7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone
CID 97403340
1-[(4aS,9aR)-7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone
CID 97403341
1-[(4aR,9aS)-7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone
CID 97403342

Frequently Asked Questions

What is the IUPAC name of 7-[(3-methylimidazol-4-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-[(3-methylimidazol-4-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid) (CID 155838612) is 7-[(3-methylimidazol-4-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-[(3-methylimidazol-4-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-[(3-methylimidazol-4-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid) is Cn1cncc1CN1CCC2OCCN(CCN3CCCC3)C2CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(3-methylimidazol-4-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is VMQPXNLHOSYHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O.3C2HF3O2/c1-21-16-20-14-17(21)15-23-8-4-18-19(5-9-23)25-13-12-24(18)11-10-22-6-2-3-7-22;3*3-2(4,5)1(6)7/h14,16,18-19H,2-13,15H2,1H3;3*(H,6,7).
What are the key properties of 7-[(3-methylimidazol-4-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)?
7-[(3-methylimidazol-4-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 689.57 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-methylimidazol-4-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155838612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).