1-[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid

C21H29F3N2O5 — CID 127022913

IUPAC1-[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCO[C@@H]2CN(C(=O)Cc3ccccc3)CC[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O3.C2HF3O2/c1-23-11-9-20-10-12-24-18-15-21(8-7-17(18)14-20)19(22)13-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,17-18H,7-15H2,1H3;(H,6,7)/t17-,18-;/m1./s1
InChIKeyQNHHTJYABQGHHS-JAXOOIEVSA-N
MW446.47 g/mol
LogP2.06
Rot. Bonds5

About 1-[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid

1-[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid (PubChem CID 127022913) has the molecular formula C21H29F3N2O5 and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
PubChem CID127022913
Molecular FormulaC21H29F3N2O5
Molecular Weight446.47 g/mol
Exact Mass446.20
IUPAC Name1-[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCO[C@@H]2CN(C(=O)Cc3ccccc3)CC[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O3.C2HF3O2/c1-23-11-9-20-10-12-24-18-15-21(8-7-17(18)14-20)19(22)13-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,17-18H,7-15H2,1H3;(H,6,7)/t17-,18-;/m1./s1
InChIKeyQNHHTJYABQGHHS-JAXOOIEVSA-N
XLogP2.06
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-(4-methylphenyl)ethanone
CID 97511344
1-[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenylethanone
CID 97511354
1-[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-(3-fluorophenyl)ethanone
CID 97511355
1-[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-(4-fluorophenyl)ethanone
CID 97511367
(2-{4-[3-(3,4-Difluorophenyl)propanoyl]-2-morpholinyl}ethyl)dimethylamine
CID 45249097
((3R*,4R*)-1-[(3,5-difluorophenyl)acetyl]-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl)methanol
CID 72862266
methyl (2S)-3-[2-ethoxyethyl-[2-(2-fluorophenyl)acetyl]amino]-2-methylpropanoate
CID 95299216
1-[1-(Cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 118745129
1-(1-Ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 118745147
1-[11-(Cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 118745265
1-[11-[2-(Dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746074
2-[4-[4-(3-Fluorophenyl)-2-methylbutanoyl]morpholin-2-yl]acetic acid
CID 119249056

Frequently Asked Questions

What is the IUPAC name of 1-[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid (CID 127022913) is 1-[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid is COCCN1CCO[C@@H]2CN(C(=O)Cc3ccccc3)CC[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is QNHHTJYABQGHHS-JAXOOIEVSA-N. The full InChI is InChI=1S/C19H28N2O3.C2HF3O2/c1-23-11-9-20-10-12-24-18-15-21(8-7-17(18)14-20)19(22)13-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,17-18H,7-15H2,1H3;(H,6,7)/t17-,18-;/m1./s1.
What are the key properties of 1-[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
1-[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 446.47 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).