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

C14H16F4N4O4 — CID 155830059

IUPAC(5aR,9aR)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NCCO[C@H]2CN(c3ncc(F)cn3)CC[C@@H]12
InChIInChI=1S/C12H15FN4O2.C2HF3O2/c13-8-5-15-12(16-6-8)17-3-1-9-10(7-17)19-4-2-14-11(9)18;3-2(4,5)1(6)7/h5-6,9-10H,1-4,7H2,(H,14,18);(H,6,7)/t9-,10+;/m1./s1
InChIKeyYBPNUVAWCFZPFF-UXQCFNEQSA-N
MW380.30 g/mol
LogP0.59
Rot. Bonds1

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

(5aR,9aR)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155830059) has the molecular formula C14H16F4N4O4 and a molecular weight of 380.30 g/mol. Its IUPAC name is (5aR,9aR)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5aR,9aR)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
PubChem CID155830059
Molecular FormulaC14H16F4N4O4
Molecular Weight380.30 g/mol
Exact Mass380.11
IUPAC Name(5aR,9aR)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NCCO[C@H]2CN(c3ncc(F)cn3)CC[C@@H]12
InChIInChI=1S/C12H15FN4O2.C2HF3O2/c13-8-5-15-12(16-6-8)17-3-1-9-10(7-17)19-4-2-14-11(9)18;3-2(4,5)1(6)7/h5-6,9-10H,1-4,7H2,(H,14,18);(H,6,7)/t9-,10+;/m1./s1
InChIKeyYBPNUVAWCFZPFF-UXQCFNEQSA-N
XLogP0.59
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5aR,9aR)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;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

Related Compounds

(1R,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97416000
2-[3-(5-fluoropyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 118744494
1-(5-fluoropyrimidin-2-yl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 84591183
(5aR,9aR)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
CID 97419284
(1S,5S,6R)-3-(5-fluoropyrimidin-2-yl)-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98779777
(1S,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98779778
(1S,5S,6R)-N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98779885
(1S,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98779886
(5aS,9aS)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
CID 124803640
N-{[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl}oxolane-3-carboxamide
CID 126850580
3-(5-fluoropyrimidin-2-yl)-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131647170
N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131653846

Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5aR,9aR)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid (CID 155830059) is (5aR,9aR)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5aR,9aR)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5aR,9aR)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1NCCO[C@H]2CN(c3ncc(F)cn3)CC[C@@H]12.
What is the InChIKey of (5aR,9aR)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is YBPNUVAWCFZPFF-UXQCFNEQSA-N. The full InChI is InChI=1S/C12H15FN4O2.C2HF3O2/c13-8-5-15-12(16-6-8)17-3-1-9-10(7-17)19-4-2-14-11(9)18;3-2(4,5)1(6)7/h5-6,9-10H,1-4,7H2,(H,14,18);(H,6,7)/t9-,10+;/m1./s1.
What are the key properties of (5aR,9aR)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid?
(5aR,9aR)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 380.30 g/mol, XLogP of 0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).