2-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]ethanol;bis(2,2,2-trifluoroacetic acid)

C19H27F6N3O6S — CID 155827662

IUPAC2-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCO[C@@H]3CN(CCO)CC[C@@H]3C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O2S.2C2HF3O2/c1-12-16-14(11-21-12)9-18-5-7-20-15-10-17(4-6-19)3-2-13(15)8-18;2*3-2(4,5)1(6)7/h11,13,15,19H,2-10H2,1H3;2*(H,6,7)/t13-,15-;;/m1../s1
InChIKeyIMCNFUXTCUVFGF-FVAFFMJJSA-N
MW539.50 g/mol
LogP2.23
Rot. Bonds4

About 2-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]ethanol;bis(2,2,2-trifluoroacetic acid)

2-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]ethanol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827662) has the molecular formula C19H27F6N3O6S and a molecular weight of 539.50 g/mol. Its IUPAC name is 2-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]ethanol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
PubChem CID155827662
Molecular FormulaC19H27F6N3O6S
Molecular Weight539.50 g/mol
Exact Mass539.15
IUPAC Name2-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCO[C@@H]3CN(CCO)CC[C@@H]3C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O2S.2C2HF3O2/c1-12-16-14(11-21-12)9-18-5-7-20-15-10-17(4-6-19)3-2-13(15)8-18;2*3-2(4,5)1(6)7/h11,13,15,19H,2-10H2,1H3;2*(H,6,7)/t13-,15-;;/m1../s1
InChIKeyIMCNFUXTCUVFGF-FVAFFMJJSA-N
XLogP2.23
TPSA123.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.50
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]ethanol;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]ethanol;bis(2,2,2-trifluoroacetic acid) (CID 155827662) is 2-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]ethanol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]ethanol;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCO[C@@H]3CN(CCO)CC[C@@H]3C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IMCNFUXTCUVFGF-FVAFFMJJSA-N. The full InChI is InChI=1S/C15H25N3O2S.2C2HF3O2/c1-12-16-14(11-21-12)9-18-5-7-20-15-10-17(4-6-19)3-2-13(15)8-18;2*3-2(4,5)1(6)7/h11,13,15,19H,2-10H2,1H3;2*(H,6,7)/t13-,15-;;/m1../s1.
What are the key properties of 2-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
2-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]ethanol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 539.50 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]ethanol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).