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

C22H27F6N5O5 — CID 155854918

IUPAC7-[(1-methylimidazol-2-yl)methyl]-4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CCC2OCCN(c3cccnc3)C2CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O.2C2HF3O2/c1-21-10-7-20-18(21)14-22-8-4-16-17(5-9-22)24-12-11-23(16)15-3-2-6-19-13-15;2*3-2(4,5)1(6)7/h2-3,6-7,10,13,16-17H,4-5,8-9,11-12,14H2,1H3;2*(H,6,7)
InChIKeyARPSEDVAWGYTBW-UHFFFAOYSA-N
MW555.48 g/mol
LogP2.95
Rot. Bonds3

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

7-[(1-methylimidazol-2-yl)methyl]-4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155854918) has the molecular formula C22H27F6N5O5 and a molecular weight of 555.48 g/mol. Its IUPAC name is 7-[(1-methylimidazol-2-yl)methyl]-4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-[(1-methylimidazol-2-yl)methyl]-4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155854918
Molecular FormulaC22H27F6N5O5
Molecular Weight555.48 g/mol
Exact Mass555.19
IUPAC Name7-[(1-methylimidazol-2-yl)methyl]-4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CCC2OCCN(c3cccnc3)C2CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O.2C2HF3O2/c1-21-10-7-20-18(21)14-22-8-4-16-17(5-9-22)24-12-11-23(16)15-3-2-6-19-13-15;2*3-2(4,5)1(6)7/h2-3,6-7,10,13,16-17H,4-5,8-9,11-12,14H2,1H3;2*(H,6,7)
InChIKeyARPSEDVAWGYTBW-UHFFFAOYSA-N
XLogP2.95
TPSA121.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.48
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-(cyclopropylmethyl)-7-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 155855425
1-(4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
CID 155854707
1-[(4aS,9aS)-7-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone
CID 97403336
(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155856747
8-[(1-methylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155827999
[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155848821
4-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)
CID 155833072
4-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 171689933
(4aR,7aS)-6-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171693317
3-[[(2S,3R)-3-methoxy-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127022710
1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
CID 42961844
[(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155839951

Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylimidazol-2-yl)methyl]-4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-[(1-methylimidazol-2-yl)methyl]-4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid) (CID 155854918) is 7-[(1-methylimidazol-2-yl)methyl]-4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-[(1-methylimidazol-2-yl)methyl]-4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-[(1-methylimidazol-2-yl)methyl]-4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1CCC2OCCN(c3cccnc3)C2CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(1-methylimidazol-2-yl)methyl]-4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ARPSEDVAWGYTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O.2C2HF3O2/c1-21-10-7-20-18(21)14-22-8-4-16-17(5-9-22)24-12-11-23(16)15-3-2-6-19-13-15;2*3-2(4,5)1(6)7/h2-3,6-7,10,13,16-17H,4-5,8-9,11-12,14H2,1H3;2*(H,6,7).
What are the key properties of 7-[(1-methylimidazol-2-yl)methyl]-4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)?
7-[(1-methylimidazol-2-yl)methyl]-4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 555.48 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-methylimidazol-2-yl)methyl]-4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155854918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).