(5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)

C25H28F9N3O7S — CID 127022692

IUPAC(5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
SMILESCc1ccsc1CN1C[C@@H]2CN(Cc3cccnc3)CCO[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3OS.3C2HF3O2/c1-15-4-8-24-19(15)14-22-12-17-11-21(6-7-23-18(17)13-22)10-16-3-2-5-20-9-16;3*3-2(4,5)1(6)7/h2-5,8-9,17-18H,6-7,10-14H2,1H3;3*(H,6,7)/t17-,18+;;;/m0.../s1
InChIKeyZRFQDIZPXMHIOG-YUSCPYEQSA-N
MW685.56 g/mol
LogP4.68
Rot. Bonds4

About (5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)

(5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127022692) has the molecular formula C25H28F9N3O7S and a molecular weight of 685.56 g/mol. Its IUPAC name is (5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
PubChem CID127022692
Molecular FormulaC25H28F9N3O7S
Molecular Weight685.56 g/mol
Exact Mass685.15
IUPAC Name(5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
SMILESCc1ccsc1CN1C[C@@H]2CN(Cc3cccnc3)CCO[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3OS.3C2HF3O2/c1-15-4-8-24-19(15)14-22-12-17-11-21(6-7-23-18(17)13-22)10-16-3-2-5-20-9-16;3*3-2(4,5)1(6)7/h2-5,8-9,17-18H,6-7,10-14H2,1H3;3*(H,6,7)/t17-,18+;;;/m0.../s1
InChIKeyZRFQDIZPXMHIOG-YUSCPYEQSA-N
XLogP4.68
TPSA140.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.56
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid) (CID 127022692) is (5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid) is Cc1ccsc1CN1C[C@@H]2CN(Cc3cccnc3)CCO[C@@H]2C1.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 (5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is ZRFQDIZPXMHIOG-YUSCPYEQSA-N. The full InChI is InChI=1S/C19H25N3OS.3C2HF3O2/c1-15-4-8-24-19(15)14-22-12-17-11-21(6-7-23-18(17)13-22)10-16-3-2-5-20-9-16;3*3-2(4,5)1(6)7/h2-5,8-9,17-18H,6-7,10-14H2,1H3;3*(H,6,7)/t17-,18+;;;/m0.../s1.
What are the key properties of (5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)?
(5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 685.56 g/mol, XLogP of 4.68, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).