8-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid

C19H25F3N6O3 — CID 155854502

IUPAC8-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC2CN(c3ncccn3)CCOC2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.C2HF3O2/c1-21-8-6-18-16(21)13-22-7-3-14-11-23(9-10-24-15(14)12-22)17-19-4-2-5-20-17;3-2(4,5)1(6)7/h2,4-6,8,14-15H,3,7,9-13H2,1H3;(H,6,7)
InChIKeyRGKDCJUYBVKNLK-UHFFFAOYSA-N
MW442.44 g/mol
LogP1.57
Rot. Bonds3

About 8-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid

8-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid (PubChem CID 155854502) has the molecular formula C19H25F3N6O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 8-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
PubChem CID155854502
Molecular FormulaC19H25F3N6O3
Molecular Weight442.44 g/mol
Exact Mass442.19
IUPAC Name8-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC2CN(c3ncccn3)CCOC2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.C2HF3O2/c1-21-8-6-18-16(21)13-22-7-3-14-11-23(9-10-24-15(14)12-22)17-19-4-2-5-20-17;3-2(4,5)1(6)7/h2,4-6,8,14-15H,3,7,9-13H2,1H3;(H,6,7)
InChIKeyRGKDCJUYBVKNLK-UHFFFAOYSA-N
XLogP1.57
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[(1-Methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane
CID 97399490
3-(Methoxymethyl)-8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743451
9-(Oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745295
10-(Oxan-4-ylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746904
N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 127022517
4-[(4aR,7aS)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 127023671
3-Imidazol-1-yl-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155823978
2-[(1-Methylimidazol-2-yl)methyl]-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155825208
N,N-dimethyl-2-(2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl)ethanamine;2,2,2-trifluoroacetic acid
CID 155832175
N-[[7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155836104
3-Methyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155836484
(5aR,9aS)-4-pyrimidin-2-yl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 155836588

Frequently Asked Questions

What is the IUPAC name of 8-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid (CID 155854502) is 8-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CCC2CN(c3ncccn3)CCOC2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
The InChIKey is RGKDCJUYBVKNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O.C2HF3O2/c1-21-8-6-18-16(21)13-22-7-3-14-11-23(9-10-24-15(14)12-22)17-19-4-2-5-20-17;3-2(4,5)1(6)7/h2,4-6,8,14-15H,3,7,9-13H2,1H3;(H,6,7).
What are the key properties of 8-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
8-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid has a molecular weight of 442.44 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).