(2Z)-2-amino-2-[2-(2,4-difluorophenyl)imino-3-[(3-fluorophenyl)methyl]cycloheptylidene]acetaldehyde;ethyl (2S,3R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate

C32H36F3N3O3 — CID 145479769

IUPAC(2Z)-2-amino-2-[2-(2,4-difluorophenyl)imino-3-[(3-fluorophenyl)methyl]cycloheptylidene]acetaldehyde;ethyl (2S,3R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@H]1C2C=CC(C2)[C@H]1N.N/C(C=O)=C1/CCCCC(Cc2cccc(F)c2)/C1=N\c1ccc(F)cc1F
InChIInChI=1S/C22H21F3N2O.C10H15NO2/c23-16-6-3-4-14(11-16)10-15-5-1-2-7-18(20(26)13-28)22(15)27-21-9-8-17(24)12-19(21)25;1-2-13-10(12)8-6-3-4-7(5-6)9(8)11/h3-4,6,8-9,11-13,15H,1-2,5,7,10,26H2;3-4,6-9H,2,5,11H2,1H3/b20-18-,27-22+;/t;6?,7?,8-,9+/m.0/s1
InChIKeySRYTXCBJEGLSSJ-CICZTEOHSA-N
MW567.65 g/mol
LogP5.72
Rot. Bonds6

About (2Z)-2-amino-2-[2-(2,4-difluorophenyl)imino-3-[(3-fluorophenyl)methyl]cycloheptylidene]acetaldehyde;ethyl (2S,3R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate

(2Z)-2-amino-2-[2-(2,4-difluorophenyl)imino-3-[(3-fluorophenyl)methyl]cycloheptylidene]acetaldehyde;ethyl (2S,3R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 145479769) has the molecular formula C32H36F3N3O3 and a molecular weight of 567.65 g/mol. Its IUPAC name is (2Z)-2-amino-2-[2-(2,4-difluorophenyl)imino-3-[(3-fluorophenyl)methyl]cycloheptylidene]acetaldehyde;ethyl (2S,3R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(2Z)-2-amino-2-[2-(2,4-difluorophenyl)imino-3-[(3-fluorophenyl)methyl]cycloheptylidene]acetaldehyde;ethyl (2S,3R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID145479769
Molecular FormulaC32H36F3N3O3
Molecular Weight567.65 g/mol
Exact Mass567.27
IUPAC Name(2Z)-2-amino-2-[2-(2,4-difluorophenyl)imino-3-[(3-fluorophenyl)methyl]cycloheptylidene]acetaldehyde;ethyl (2S,3R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@H]1C2C=CC(C2)[C@H]1N.N/C(C=O)=C1/CCCCC(Cc2cccc(F)c2)/C1=N\c1ccc(F)cc1F
InChIInChI=1S/C22H21F3N2O.C10H15NO2/c23-16-6-3-4-14(11-16)10-15-5-1-2-7-18(20(26)13-28)22(15)27-21-9-8-17(24)12-19(21)25;1-2-13-10(12)8-6-3-4-7(5-6)9(8)11/h3-4,6,8-9,11-13,15H,1-2,5,7,10,26H2;3-4,6-9H,2,5,11H2,1H3/b20-18-,27-22+;/t;6?,7?,8-,9+/m.0/s1
InChIKeySRYTXCBJEGLSSJ-CICZTEOHSA-N
XLogP5.72
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-amino-2-[2-(2,4-difluorophenyl)imino-3-[(3-fluorophenyl)methyl]cycloheptylidene]acetaldehyde;ethyl (2S,3R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (2Z)-2-amino-2-[2-(2,4-difluorophenyl)imino-3-[(3-fluorophenyl)methyl]cycloheptylidene]acetaldehyde;ethyl (2S,3R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 145479769) is (2Z)-2-amino-2-[2-(2,4-difluorophenyl)imino-3-[(3-fluorophenyl)methyl]cycloheptylidene]acetaldehyde;ethyl (2S,3R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (2Z)-2-amino-2-[2-(2,4-difluorophenyl)imino-3-[(3-fluorophenyl)methyl]cycloheptylidene]acetaldehyde;ethyl (2S,3R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (2Z)-2-amino-2-[2-(2,4-difluorophenyl)imino-3-[(3-fluorophenyl)methyl]cycloheptylidene]acetaldehyde;ethyl (2S,3R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)[C@H]1C2C=CC(C2)[C@H]1N.N/C(C=O)=C1/CCCCC(Cc2cccc(F)c2)/C1=N\c1ccc(F)cc1F.
What is the InChIKey of (2Z)-2-amino-2-[2-(2,4-difluorophenyl)imino-3-[(3-fluorophenyl)methyl]cycloheptylidene]acetaldehyde;ethyl (2S,3R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is SRYTXCBJEGLSSJ-CICZTEOHSA-N. The full InChI is InChI=1S/C22H21F3N2O.C10H15NO2/c23-16-6-3-4-14(11-16)10-15-5-1-2-7-18(20(26)13-28)22(15)27-21-9-8-17(24)12-19(21)25;1-2-13-10(12)8-6-3-4-7(5-6)9(8)11/h3-4,6,8-9,11-13,15H,1-2,5,7,10,26H2;3-4,6-9H,2,5,11H2,1H3/b20-18-,27-22+;/t;6?,7?,8-,9+/m.0/s1.
What are the key properties of (2Z)-2-amino-2-[2-(2,4-difluorophenyl)imino-3-[(3-fluorophenyl)methyl]cycloheptylidene]acetaldehyde;ethyl (2S,3R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate?
(2Z)-2-amino-2-[2-(2,4-difluorophenyl)imino-3-[(3-fluorophenyl)methyl]cycloheptylidene]acetaldehyde;ethyl (2S,3R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 567.65 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-amino-2-[2-(2,4-difluorophenyl)imino-3-[(3-fluorophenyl)methyl]cycloheptylidene]acetaldehyde;ethyl (2S,3R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 145479769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).