methyl 1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

C27H26FN3O2 — CID 168961153

IUPACmethyl 1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILES[H]/N=C/c1cc(C23CN(C(=O)OC)CC2C3c2ccccc2)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C27H26FN3O2/c1-17-12-24(30-21-10-8-20(28)9-11-21)19(14-29)13-22(17)27-16-31(26(32)33-2)15-23(27)25(27)18-6-4-3-5-7-18/h3-14,23,25,29-30H,15-16H2,1-2H3/b29-14+
InChIKeyNBZBDFBTULVHBE-IPPBACCNSA-N
MW443.52 g/mol
LogP5.61
Rot. Bonds5

About methyl 1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

methyl 1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 168961153) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is methyl 1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID168961153
Molecular FormulaC27H26FN3O2
Molecular Weight443.52 g/mol
Exact Mass443.20
IUPAC Namemethyl 1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILES[H]/N=C/c1cc(C23CN(C(=O)OC)CC2C3c2ccccc2)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C27H26FN3O2/c1-17-12-24(30-21-10-8-20(28)9-11-21)19(14-29)13-22(17)27-16-31(26(32)33-2)15-23(27)25(27)18-6-4-3-5-7-18/h3-14,23,25,29-30H,15-16H2,1-2H3/b29-14+
InChIKeyNBZBDFBTULVHBE-IPPBACCNSA-N
XLogP5.61
TPSA65.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-(3-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;N-methylformamide
CID 168960955
N-(4-fluorophenyl)-2-methanimidoyl-4-[(1S,5R,6S)-3-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-5-methylaniline
CID 169012547
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1R,5S,6R)-3-methylsulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline
CID 169012522
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]aniline
CID 170045014
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline
CID 169012467
[1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 168961339
[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methoxyphenyl)methanone
CID 168960741
1-[3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 168813369
4-[(2S)-4,4-dimethyl-2-phenylpyrrolidin-1-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline
CID 155744235
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[1-(1-methylpyrazol-4-yl)sulfinyl-3-(phenylmethoxymethyl)pyrrolidin-3-yl]aniline
CID 166916544
1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(1-phenylethenyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole
CID 170044799
1-benzyl-6-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]piperazin-2-one
CID 168961533

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of methyl 1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 168961153) is methyl 1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for methyl 1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for methyl 1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is [H]/N=C/c1cc(C23CN(C(=O)OC)CC2C3c2ccccc2)c(C)cc1Nc1ccc(F)cc1.
What is the InChIKey of methyl 1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is NBZBDFBTULVHBE-IPPBACCNSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-17-12-24(30-21-10-8-20(28)9-11-21)19(14-29)13-22(17)27-16-31(26(32)33-2)15-23(27)25(27)18-6-4-3-5-7-18/h3-14,23,25,29-30H,15-16H2,1-2H3/b29-14+.
What are the key properties of methyl 1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
methyl 1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 443.52 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 168961153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).