tert-butyl (3aR,10bR)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate

C22H27N3O4 — CID 67166855

IUPACtert-butyl (3aR,10bR)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate
SMILESCc1noc(C)c1-c1ccc2c(c1)C(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]21
InChIInChI=1S/C22H27N3O4/c1-12-19(13(2)29-24-12)14-6-7-16-17(8-14)20(26)23-9-15-10-25(11-18(15)16)21(27)28-22(3,4)5/h6-8,15,18H,9-11H2,1-5H3,(H,23,26)/t15-,18-/m1/s1
InChIKeyXNQJSUSZRNMXAQ-CRAIPNDOSA-N
MW397.48 g/mol
LogP3.65
Rot. Bonds1

About tert-butyl (3aR,10bR)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate

tert-butyl (3aR,10bR)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate (PubChem CID 67166855) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl (3aR,10bR)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,10bR)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate
PubChem CID67166855
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Nametert-butyl (3aR,10bR)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate
SMILESCc1noc(C)c1-c1ccc2c(c1)C(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]21
InChIInChI=1S/C22H27N3O4/c1-12-19(13(2)29-24-12)14-6-7-16-17(8-14)20(26)23-9-15-10-25(11-18(15)16)21(27)28-22(3,4)5/h6-8,15,18H,9-11H2,1-5H3,(H,23,26)/t15-,18-/m1/s1
InChIKeyXNQJSUSZRNMXAQ-CRAIPNDOSA-N
XLogP3.65
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3aR,10bR)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,10bR)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate?
The IUPAC name of tert-butyl (3aR,10bR)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate (CID 67166855) is tert-butyl (3aR,10bR)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,10bR)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,10bR)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate is Cc1noc(C)c1-c1ccc2c(c1)C(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]21.
What is the InChIKey of tert-butyl (3aR,10bR)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate?
The InChIKey is XNQJSUSZRNMXAQ-CRAIPNDOSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-12-19(13(2)29-24-12)14-6-7-16-17(8-14)20(26)23-9-15-10-25(11-18(15)16)21(27)28-22(3,4)5/h6-8,15,18H,9-11H2,1-5H3,(H,23,26)/t15-,18-/m1/s1.
What are the key properties of tert-butyl (3aR,10bR)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate?
tert-butyl (3aR,10bR)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,10bR)-8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate is sourced from PubChem (CID 67166855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).