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

C23H28F6N4O5S — CID 127023928

IUPAC(5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(N2CC[C@@H]3CN(Cc4csc(C)n4)CCO[C@@H]3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4OS.2C2HF3O2/c1-14-4-3-5-19(20-14)23-7-6-16-10-22(8-9-24-18(16)12-23)11-17-13-25-15(2)21-17;2*3-2(4,5)1(6)7/h3-5,13,16,18H,6-12H2,1-2H3;2*(H,6,7)/t16-,18-;;/m1../s1
InChIKeyYIULAEBCIPMSKF-XMHBETNISA-N
MW586.56 g/mol
LogP4.15
Rot. Bonds3

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

(5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023928) has the molecular formula C23H28F6N4O5S and a molecular weight of 586.56 g/mol. Its IUPAC name is (5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127023928
Molecular FormulaC23H28F6N4O5S
Molecular Weight586.56 g/mol
Exact Mass586.17
IUPAC Name(5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(N2CC[C@@H]3CN(Cc4csc(C)n4)CCO[C@@H]3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4OS.2C2HF3O2/c1-14-4-3-5-19(20-14)23-7-6-16-10-22(8-9-24-18(16)12-23)11-17-13-25-15(2)21-17;2*3-2(4,5)1(6)7/h3-5,13,16,18H,6-12H2,1-2H3;2*(H,6,7)/t16-,18-;;/m1../s1
InChIKeyYIULAEBCIPMSKF-XMHBETNISA-N
XLogP4.15
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.56
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

(5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 97403398
2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745689
10-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746211
2-methyl-4-[[4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 118747008
2-methyl-4-[[4-(oxolan-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 118747012
(5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 127022308
(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(pyridin-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 127023390
Propan-2-yl 2-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetate
CID 47079185
N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N-methyl-6-(trifluoromethyl)pyridin-2-amine
CID 133337740
2-[[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155834582
2-methoxy-1-[8-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155835775
8-[(2-Methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155838804

Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (CID 127023928) is (5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(N2CC[C@@H]3CN(Cc4csc(C)n4)CCO[C@@H]3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YIULAEBCIPMSKF-XMHBETNISA-N. The full InChI is InChI=1S/C19H26N4OS.2C2HF3O2/c1-14-4-3-5-19(20-14)23-7-6-16-10-22(8-9-24-18(16)12-23)11-17-13-25-15(2)21-17;2*3-2(4,5)1(6)7/h3-5,13,16,18H,6-12H2,1-2H3;2*(H,6,7)/t16-,18-;;/m1../s1.
What are the key properties of (5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
(5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.56 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).