(5aR,9aR)-8-pyrimidin-2-yl-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid

C18H19F3N4O4S — CID 155846212

IUPAC(5aR,9aR)-8-pyrimidin-2-yl-4-thiophen-3-yl-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(c3ncccn3)C[C@@H]2OCCN1c1ccsc1
InChIInChI=1S/C16H18N4O2S.C2HF3O2/c21-15-13-2-6-19(16-17-4-1-5-18-16)10-14(13)22-8-7-20(15)12-3-9-23-11-12;3-2(4,5)1(6)7/h1,3-5,9,11,13-14H,2,6-8,10H2;(H,6,7)/t13-,14+;/m1./s1
InChIKeyOEJCFNRBENIGRH-DFQHDRSWSA-N
MW444.44 g/mol
LogP2.43
Rot. Bonds2

About (5aR,9aR)-8-pyrimidin-2-yl-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid

(5aR,9aR)-8-pyrimidin-2-yl-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155846212) has the molecular formula C18H19F3N4O4S and a molecular weight of 444.44 g/mol. Its IUPAC name is (5aR,9aR)-8-pyrimidin-2-yl-4-thiophen-3-yl-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)-8-pyrimidin-2-yl-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
PubChem CID155846212
Molecular FormulaC18H19F3N4O4S
Molecular Weight444.44 g/mol
Exact Mass444.11
IUPAC Name(5aR,9aR)-8-pyrimidin-2-yl-4-thiophen-3-yl-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(c3ncccn3)C[C@@H]2OCCN1c1ccsc1
InChIInChI=1S/C16H18N4O2S.C2HF3O2/c21-15-13-2-6-19(16-17-4-1-5-18-16)10-14(13)22-8-7-20(15)12-3-9-23-11-12;3-2(4,5)1(6)7/h1,3-5,9,11,13-14H,2,6-8,10H2;(H,6,7)/t13-,14+;/m1./s1
InChIKeyOEJCFNRBENIGRH-DFQHDRSWSA-N
XLogP2.43
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5aR,9aR)-8-pyrimidin-2-yl-4-thiophen-3-yl-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

(5aS,9aS)-8-(pyridin-2-ylmethyl)-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 125249013
(3aR,6aS)-2-(oxan-4-yl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155855594
5-phenyl-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155829635
(4R,4aS,8aR)-6-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155861806
[(4R,4aS,8aR)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155832737
(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
9-(5-methylpyrimidin-2-yl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743030
(4R,4aS,8aR)-N-(cyclopropylmethyl)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127021895
(3aR,6aS)-5-(1-methylpyrazol-4-yl)-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155841069
4-pyrimidin-2-yl-8-(thiophen-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 131659151
[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 171697002
2-(1-pyrimidin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 66879902

Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-8-pyrimidin-2-yl-4-thiophen-3-yl-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)-8-pyrimidin-2-yl-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid (CID 155846212) is (5aR,9aR)-8-pyrimidin-2-yl-4-thiophen-3-yl-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)-8-pyrimidin-2-yl-4-thiophen-3-yl-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)-8-pyrimidin-2-yl-4-thiophen-3-yl-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(c3ncccn3)C[C@@H]2OCCN1c1ccsc1.
What is the InChIKey of (5aR,9aR)-8-pyrimidin-2-yl-4-thiophen-3-yl-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 OEJCFNRBENIGRH-DFQHDRSWSA-N. The full InChI is InChI=1S/C16H18N4O2S.C2HF3O2/c21-15-13-2-6-19(16-17-4-1-5-18-16)10-14(13)22-8-7-20(15)12-3-9-23-11-12;3-2(4,5)1(6)7/h1,3-5,9,11,13-14H,2,6-8,10H2;(H,6,7)/t13-,14+;/m1./s1.
What are the key properties of (5aR,9aR)-8-pyrimidin-2-yl-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid?
(5aR,9aR)-8-pyrimidin-2-yl-4-thiophen-3-yl-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 444.44 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-8-pyrimidin-2-yl-4-thiophen-3-yl-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 155846212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).