tert-butyl (4aS,7Z,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-(1,3-thiazole-4-carbonyl)-1,3,4,4a,5,8-hexahydroisoquinoline-2-carboxylate

C25H29FN4O3S — CID 155642339

IUPACtert-butyl (4aS,7Z,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-(1,3-thiazole-4-carbonyl)-1,3,4,4a,5,8-hexahydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2CC(=N\c3ccc(F)cc3)/C(=C\N)C[C@]2(C(=O)c2cscn2)C1
InChIInChI=1S/C25H29FN4O3S/c1-24(2,3)33-23(32)30-9-8-17-10-20(29-19-6-4-18(26)5-7-19)16(12-27)11-25(17,14-30)22(31)21-13-34-15-28-21/h4-7,12-13,15,17H,8-11,14,27H2,1-3H3/b16-12-,29-20+/t17-,25-/m0/s1
InChIKeyBCQFMBHNCVZLSO-RCBWVWBZSA-N
MW484.60 g/mol
LogP5.12
Rot. Bonds3

About tert-butyl (4aS,7Z,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-(1,3-thiazole-4-carbonyl)-1,3,4,4a,5,8-hexahydroisoquinoline-2-carboxylate

tert-butyl (4aS,7Z,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-(1,3-thiazole-4-carbonyl)-1,3,4,4a,5,8-hexahydroisoquinoline-2-carboxylate (PubChem CID 155642339) has the molecular formula C25H29FN4O3S and a molecular weight of 484.60 g/mol. Its IUPAC name is tert-butyl (4aS,7Z,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-(1,3-thiazole-4-carbonyl)-1,3,4,4a,5,8-hexahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,7Z,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-(1,3-thiazole-4-carbonyl)-1,3,4,4a,5,8-hexahydroisoquinoline-2-carboxylate
PubChem CID155642339
Molecular FormulaC25H29FN4O3S
Molecular Weight484.60 g/mol
Exact Mass484.19
IUPAC Nametert-butyl (4aS,7Z,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-(1,3-thiazole-4-carbonyl)-1,3,4,4a,5,8-hexahydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2CC(=N\c3ccc(F)cc3)/C(=C\N)C[C@]2(C(=O)c2cscn2)C1
InChIInChI=1S/C25H29FN4O3S/c1-24(2,3)33-23(32)30-9-8-17-10-20(29-19-6-4-18(26)5-7-19)16(12-27)11-25(17,14-30)22(31)21-13-34-15-28-21/h4-7,12-13,15,17H,8-11,14,27H2,1-3H3/b16-12-,29-20+/t17-,25-/m0/s1
InChIKeyBCQFMBHNCVZLSO-RCBWVWBZSA-N
XLogP5.12
TPSA97.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl (4aS,7Z,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-(1,3-thiazole-4-carbonyl)-1,3,4,4a,5,8-hexahydroisoquinoline-2-carboxylate with MolForge

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Related Compounds

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CID 118092370
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CID 146227421
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CID 103730250
[1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone
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tert-butyl 4-[(2R)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926593
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,7Z,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-(1,3-thiazole-4-carbonyl)-1,3,4,4a,5,8-hexahydroisoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (4aS,7Z,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-(1,3-thiazole-4-carbonyl)-1,3,4,4a,5,8-hexahydroisoquinoline-2-carboxylate (CID 155642339) is tert-butyl (4aS,7Z,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-(1,3-thiazole-4-carbonyl)-1,3,4,4a,5,8-hexahydroisoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (4aS,7Z,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-(1,3-thiazole-4-carbonyl)-1,3,4,4a,5,8-hexahydroisoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (4aS,7Z,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-(1,3-thiazole-4-carbonyl)-1,3,4,4a,5,8-hexahydroisoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]2CC(=N\c3ccc(F)cc3)/C(=C\N)C[C@]2(C(=O)c2cscn2)C1.
What is the InChIKey of tert-butyl (4aS,7Z,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-(1,3-thiazole-4-carbonyl)-1,3,4,4a,5,8-hexahydroisoquinoline-2-carboxylate?
The InChIKey is BCQFMBHNCVZLSO-RCBWVWBZSA-N. The full InChI is InChI=1S/C25H29FN4O3S/c1-24(2,3)33-23(32)30-9-8-17-10-20(29-19-6-4-18(26)5-7-19)16(12-27)11-25(17,14-30)22(31)21-13-34-15-28-21/h4-7,12-13,15,17H,8-11,14,27H2,1-3H3/b16-12-,29-20+/t17-,25-/m0/s1.
What are the key properties of tert-butyl (4aS,7Z,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-(1,3-thiazole-4-carbonyl)-1,3,4,4a,5,8-hexahydroisoquinoline-2-carboxylate?
tert-butyl (4aS,7Z,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-(1,3-thiazole-4-carbonyl)-1,3,4,4a,5,8-hexahydroisoquinoline-2-carboxylate has a molecular weight of 484.60 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,7Z,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-(1,3-thiazole-4-carbonyl)-1,3,4,4a,5,8-hexahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 155642339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).