(4aS,9aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-4-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)

C26H30F9N3O7S — CID 127021844

IUPAC(4aS,9aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-4-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CC[C@@H]3OCCN(Cc4ccncc4)[C@H]3CC2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3OS.3C2HF3O2/c1-16-2-3-18(25-16)15-22-10-6-19-20(7-11-22)24-13-12-23(19)14-17-4-8-21-9-5-17;3*3-2(4,5)1(6)7/h2-5,8-9,19-20H,6-7,10-15H2,1H3;3*(H,6,7)/t19-,20-;;;/m0.../s1
InChIKeyJMLMSPVWZYLTKS-KEHAGZLWSA-N
MW699.59 g/mol
LogP5.22
Rot. Bonds4

About (4aS,9aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-4-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)

(4aS,9aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-4-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127021844) has the molecular formula C26H30F9N3O7S and a molecular weight of 699.59 g/mol. Its IUPAC name is (4aS,9aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-4-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4aS,9aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-4-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)
PubChem CID127021844
Molecular FormulaC26H30F9N3O7S
Molecular Weight699.59 g/mol
Exact Mass699.17
IUPAC Name(4aS,9aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-4-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CC[C@@H]3OCCN(Cc4ccncc4)[C@H]3CC2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3OS.3C2HF3O2/c1-16-2-3-18(25-16)15-22-10-6-19-20(7-11-22)24-13-12-23(19)14-17-4-8-21-9-5-17;3*3-2(4,5)1(6)7/h2-5,8-9,19-20H,6-7,10-15H2,1H3;3*(H,6,7)/t19-,20-;;;/m0.../s1
InChIKeyJMLMSPVWZYLTKS-KEHAGZLWSA-N
XLogP5.22
TPSA140.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.59
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4aS,9aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-4-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-4-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4aS,9aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-4-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid) (CID 127021844) is (4aS,9aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-4-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4aS,9aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-4-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4aS,9aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-4-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CC[C@@H]3OCCN(Cc4ccncc4)[C@H]3CC2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,9aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-4-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is JMLMSPVWZYLTKS-KEHAGZLWSA-N. The full InChI is InChI=1S/C20H27N3OS.3C2HF3O2/c1-16-2-3-18(25-16)15-22-10-6-19-20(7-11-22)24-13-12-23(19)14-17-4-8-21-9-5-17;3*3-2(4,5)1(6)7/h2-5,8-9,19-20H,6-7,10-15H2,1H3;3*(H,6,7)/t19-,20-;;;/m0.../s1.
What are the key properties of (4aS,9aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-4-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)?
(4aS,9aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-4-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 699.59 g/mol, XLogP of 5.22, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-4-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).