(5aS,8aS)-7-[(4-methoxyphenyl)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)

C27H30F9N3O8 — CID 127022527

IUPAC(5aS,8aS)-7-[(4-methoxyphenyl)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)
SMILESCOc1ccc(CN2C[C@@H]3CN(Cc4cccnc4)CCO[C@@H]3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N3O2.3C2HF3O2/c1-25-20-6-4-17(5-7-20)12-24-15-19-14-23(9-10-26-21(19)16-24)13-18-3-2-8-22-11-18;3*3-2(4,5)1(6)7/h2-8,11,19,21H,9-10,12-16H2,1H3;3*(H,6,7)/t19-,21+;;;/m0.../s1
InChIKeySIABSISRPLWDQQ-FVALKPOCSA-N
MW695.53 g/mol
LogP4.32
Rot. Bonds5

About (5aS,8aS)-7-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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 127022527) has the molecular formula C27H30F9N3O8 and a molecular weight of 695.53 g/mol. Its IUPAC name is (5aS,8aS)-7-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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 CID127022527
Molecular FormulaC27H30F9N3O8
Molecular Weight695.53 g/mol
Exact Mass695.19
IUPAC Name(5aS,8aS)-7-[(4-methoxyphenyl)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)
SMILESCOc1ccc(CN2C[C@@H]3CN(Cc4cccnc4)CCO[C@@H]3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N3O2.3C2HF3O2/c1-25-20-6-4-17(5-7-20)12-24-15-19-14-23(9-10-26-21(19)16-24)13-18-3-2-8-22-11-18;3*3-2(4,5)1(6)7/h2-8,11,19,21H,9-10,12-16H2,1H3;3*(H,6,7)/t19-,21+;;;/m0.../s1
InChIKeySIABSISRPLWDQQ-FVALKPOCSA-N
XLogP4.32
TPSA149.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.53
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (5aS,8aS)-7-[(4-methoxyphenyl)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

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

Launch Full Analysis

Related Compounds

N-[(2-methoxyphenyl)methyl]-1-(oxolan-2-yl)-N-(pyridin-3-ylmethyl)methanamine
CID 16673250
(6R)-4-[(4-methoxyphenyl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane
CID 75411570
(6R)-6-pyridin-3-yloxy-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-oxazepane
CID 75411615
(5aS,8aS)-7-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420349
(5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420357
(4-Fluorobenzyl)[(6-methoxypyridin-3-yl)methyl](tetrahydrofuran-2-ylmethyl)amine
CID 46996995
3-(Cyclopropylmethoxy)-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118744428
1-(2-Methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745617
8-[(4-Methoxyphenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745892
3-Ethoxy-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746471
2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 127021439
(3aR,6aR)-5-[(4-methoxyphenyl)methyl]-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127021997

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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 127022527) is (5aS,8aS)-7-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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 COc1ccc(CN2C[C@@H]3CN(Cc4cccnc4)CCO[C@@H]3C2)cc1.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-[(4-methoxyphenyl)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 SIABSISRPLWDQQ-FVALKPOCSA-N. The full InChI is InChI=1S/C21H27N3O2.3C2HF3O2/c1-25-20-6-4-17(5-7-20)12-24-15-19-14-23(9-10-26-21(19)16-24)13-18-3-2-8-22-11-18;3*3-2(4,5)1(6)7/h2-8,11,19,21H,9-10,12-16H2,1H3;3*(H,6,7)/t19-,21+;;;/m0.../s1.
What are the key properties of (5aS,8aS)-7-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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 695.53 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-[(4-methoxyphenyl)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 127022527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).