(5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-(furan-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid

C22H24F4N2O5 — CID 127022635

IUPAC(5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-(furan-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1[C@@H]2CCN(Cc3ccoc3)C[C@@H]2OCCN1Cc1cccc(F)c1
InChIInChI=1S/C20H23FN2O3.C2HF3O2/c21-17-3-1-2-15(10-17)12-23-7-9-26-19-13-22(6-4-18(19)20(23)24)11-16-5-8-25-14-16;3-2(4,5)1(6)7/h1-3,5,8,10,14,18-19H,4,6-7,9,11-13H2;(H,6,7)/t18-,19+;/m1./s1
InChIKeyXVFOJOXBDLRLRZ-VOMIJIAVSA-N
MW472.44 g/mol
LogP3.30
Rot. Bonds4

About (5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-(furan-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid

(5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-(furan-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 127022635) has the molecular formula C22H24F4N2O5 and a molecular weight of 472.44 g/mol. Its IUPAC name is (5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-(furan-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-(furan-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
PubChem CID127022635
Molecular FormulaC22H24F4N2O5
Molecular Weight472.44 g/mol
Exact Mass472.16
IUPAC Name(5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-(furan-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1[C@@H]2CCN(Cc3ccoc3)C[C@@H]2OCCN1Cc1cccc(F)c1
InChIInChI=1S/C20H23FN2O3.C2HF3O2/c21-17-3-1-2-15(10-17)12-23-7-9-26-19-13-22(6-4-18(19)20(23)24)11-16-5-8-25-14-16;3-2(4,5)1(6)7/h1-3,5,8,10,14,18-19H,4,6-7,9,11-13H2;(H,6,7)/t18-,19+;/m1./s1
InChIKeyXVFOJOXBDLRLRZ-VOMIJIAVSA-N
XLogP3.30
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-(furan-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(5aR,9aR)-8-(furan-3-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 97419376
(5aR,9aR)-8-(furan-3-ylmethyl)-4-(pyridin-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 97419322
(5aR,9aR)-4-(pyridin-4-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;tris(2,2,2-trifluoroacetic acid)
CID 155831936
[(5aR,9aS)-8-(furan-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155829144
(5aR,9aR)-4-[(3-fluorophenyl)methyl]-2,3,5a,6,7,8,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
CID 97419386
(5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 155825634
(3aS,6aR)-2-[(3-fluorophenyl)methyl]-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155823554
1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
CID 155837800
N-[[(1S,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155826925
N-[[(3S,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155840518
(4aR,7aR)-4-[(3-fluorophenyl)methyl]-6-(oxolan-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 127021296
(5aR,9aR)-4-(pyridin-4-ylmethyl)-2,3,5a,6,7,8,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155824392

Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-(furan-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-(furan-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid (CID 127022635) is (5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-(furan-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-(furan-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-(furan-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1[C@@H]2CCN(Cc3ccoc3)C[C@@H]2OCCN1Cc1cccc(F)c1.
What is the InChIKey of (5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-(furan-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is XVFOJOXBDLRLRZ-VOMIJIAVSA-N. The full InChI is InChI=1S/C20H23FN2O3.C2HF3O2/c21-17-3-1-2-15(10-17)12-23-7-9-26-19-13-22(6-4-18(19)20(23)24)11-16-5-8-25-14-16;3-2(4,5)1(6)7/h1-3,5,8,10,14,18-19H,4,6-7,9,11-13H2;(H,6,7)/t18-,19+;/m1./s1.
What are the key properties of (5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-(furan-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid?
(5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-(furan-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 472.44 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-(furan-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).