(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)

C18H21F6N3O6 — CID 155824392

IUPAC(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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1[C@@H]2CCNC[C@@H]2OCCN1Cc1ccncc1
InChIInChI=1S/C14H19N3O2.2C2HF3O2/c18-14-12-3-6-16-9-13(12)19-8-7-17(14)10-11-1-4-15-5-2-11;2*3-2(4,5)1(6)7/h1-2,4-5,12-13,16H,3,6-10H2;2*(H,6,7)/t12-,13+;;/m1../s1
InChIKeyNOICXWJPXUWNDN-VAALMUBNSA-N
MW489.37 g/mol
LogP1.69
Rot. Bonds2

About (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)

(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) (PubChem CID 155824392) has the molecular formula C18H21F6N3O6 and a molecular weight of 489.37 g/mol. Its IUPAC name is (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).

Molecular Properties

Compound Name(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)
PubChem CID155824392
Molecular FormulaC18H21F6N3O6
Molecular Weight489.37 g/mol
Exact Mass489.13
IUPAC Name(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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1[C@@H]2CCNC[C@@H]2OCCN1Cc1ccncc1
InChIInChI=1S/C14H19N3O2.2C2HF3O2/c18-14-12-3-6-16-9-13(12)19-8-7-17(14)10-11-1-4-15-5-2-11;2*3-2(4,5)1(6)7/h1-2,4-5,12-13,16H,3,6-10H2;2*(H,6,7)/t12-,13+;;/m1../s1
InChIKeyNOICXWJPXUWNDN-VAALMUBNSA-N
XLogP1.69
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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) with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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)?
The IUPAC name of (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) is (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).
What is the SMILES notation for (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)?
The canonical SMILES for (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) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1[C@@H]2CCNC[C@@H]2OCCN1Cc1ccncc1.
What is the InChIKey of (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)?
The InChIKey is NOICXWJPXUWNDN-VAALMUBNSA-N. The full InChI is InChI=1S/C14H19N3O2.2C2HF3O2/c18-14-12-3-6-16-9-13(12)19-8-7-17(14)10-11-1-4-15-5-2-11;2*3-2(4,5)1(6)7/h1-2,4-5,12-13,16H,3,6-10H2;2*(H,6,7)/t12-,13+;;/m1../s1.
What are the key properties of (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)?
(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) has a molecular weight of 489.37 g/mol, XLogP of 1.69, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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) is sourced from PubChem (CID 155824392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).