(5aR,9aR)-8-cyclobutyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid

C19H26F3N3O4S — CID 155838272

IUPAC(5aR,9aR)-8-cyclobutyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCO[C@H]3CN(C4CCC4)CC[C@H]3C2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c1-12-18-13(11-23-12)9-20-7-8-22-16-10-19(14-3-2-4-14)6-5-15(16)17(20)21;3-2(4,5)1(6)7/h11,14-16H,2-10H2,1H3;(H,6,7)/t15-,16+;/m1./s1
InChIKeyKLPPMRFPTZZMSZ-RCPFAERMSA-N
MW449.50 g/mol
LogP2.69
Rot. Bonds3

About (5aR,9aR)-8-cyclobutyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid

(5aR,9aR)-8-cyclobutyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155838272) has the molecular formula C19H26F3N3O4S and a molecular weight of 449.50 g/mol. Its IUPAC name is (5aR,9aR)-8-cyclobutyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5aR,9aR)-8-cyclobutyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
PubChem CID155838272
Molecular FormulaC19H26F3N3O4S
Molecular Weight449.50 g/mol
Exact Mass449.16
IUPAC Name(5aR,9aR)-8-cyclobutyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCO[C@H]3CN(C4CCC4)CC[C@H]3C2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c1-12-18-13(11-23-12)9-20-7-8-22-16-10-19(14-3-2-4-14)6-5-15(16)17(20)21;3-2(4,5)1(6)7/h11,14-16H,2-10H2,1H3;(H,6,7)/t15-,16+;/m1./s1
InChIKeyKLPPMRFPTZZMSZ-RCPFAERMSA-N
XLogP2.69
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5aR,9aR)-8-cyclobutyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-8-cyclobutyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5aR,9aR)-8-cyclobutyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid (CID 155838272) is (5aR,9aR)-8-cyclobutyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5aR,9aR)-8-cyclobutyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5aR,9aR)-8-cyclobutyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCO[C@H]3CN(C4CCC4)CC[C@H]3C2=O)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (5aR,9aR)-8-cyclobutyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is KLPPMRFPTZZMSZ-RCPFAERMSA-N. The full InChI is InChI=1S/C17H25N3O2S.C2HF3O2/c1-12-18-13(11-23-12)9-20-7-8-22-16-10-19(14-3-2-4-14)6-5-15(16)17(20)21;3-2(4,5)1(6)7/h11,14-16H,2-10H2,1H3;(H,6,7)/t15-,16+;/m1./s1.
What are the key properties of (5aR,9aR)-8-cyclobutyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid?
(5aR,9aR)-8-cyclobutyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 449.50 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-8-cyclobutyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).