tert-butyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate

C23H22FN5O2 — CID 6965408

IUPACtert-butyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
SMILES[H]/N=C1\[C@H](C#N)[C@H](c2cccc(F)c2)[C@@H]2CN(C(=O)OC(C)(C)C)CC=C2C1(C#N)C#N
InChIInChI=1S/C23H22FN5O2/c1-22(2,3)31-21(30)29-8-7-18-17(11-29)19(14-5-4-6-15(24)9-14)16(10-25)20(28)23(18,12-26)13-27/h4-7,9,16-17,19,28H,8,11H2,1-3H3/b28-20+/t16-,17-,19+/m1/s1
InChIKeyKZJGTMYJAKFEJI-JKDIALGXSA-N
MW419.46 g/mol
LogP3.91
Rot. Bonds1

About tert-butyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate

tert-butyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate (PubChem CID 6965408) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is tert-butyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
PubChem CID6965408
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Nametert-butyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
SMILES[H]/N=C1\[C@H](C#N)[C@H](c2cccc(F)c2)[C@@H]2CN(C(=O)OC(C)(C)C)CC=C2C1(C#N)C#N
InChIInChI=1S/C23H22FN5O2/c1-22(2,3)31-21(30)29-8-7-18-17(11-29)19(14-5-4-6-15(24)9-14)16(10-25)20(28)23(18,12-26)13-27/h4-7,9,16-17,19,28H,8,11H2,1-3H3/b28-20+/t16-,17-,19+/m1/s1
InChIKeyKZJGTMYJAKFEJI-JKDIALGXSA-N
XLogP3.91
TPSA124.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

ethyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 7307338
2-ethyl-8-(4-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
CID 74534931
ethyl (8S,8aR)-6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1005829
methyl 4-[(7S,8S,8aR)-5,5,7-tricyano-2-ethyl-6-imino-3,7,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate
CID 7307329
(7R,8R,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
CID 7711966
tert-butyl (8S,8aR)-5,7,7-tricyano-6-imino-8-[4-(trifluoromethyl)phenyl]-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 40730165
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153
tert-butyl (4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 154555062
methyl (8R,8aR)-6-amino-5,5,7-tricyano-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1008929
ethyl (8S,8aS)-5,7,7-tricyano-8-(3-hydroxyphenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 7236239
(3R,4S,4aS,6S)-6-tert-butyl-4-(5-chlorothiophen-2-yl)-2-imino-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile
CID 7236578
(4R,5S)-5-(adamantane-1-carbonyl)-4-(3-fluorophenyl)-2-iminothiolane-3-carbonitrile
CID 7358724

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate (CID 6965408) is tert-butyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate is [H]/N=C1\[C@H](C#N)[C@H](c2cccc(F)c2)[C@@H]2CN(C(=O)OC(C)(C)C)CC=C2C1(C#N)C#N.
What is the InChIKey of tert-butyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate?
The InChIKey is KZJGTMYJAKFEJI-JKDIALGXSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-22(2,3)31-21(30)29-8-7-18-17(11-29)19(14-5-4-6-15(24)9-14)16(10-25)20(28)23(18,12-26)13-27/h4-7,9,16-17,19,28H,8,11H2,1-3H3/b28-20+/t16-,17-,19+/m1/s1.
What are the key properties of tert-butyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate?
tert-butyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate has a molecular weight of 419.46 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 6965408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).