(4S)-2-amino-4-(3-fluorophenyl)-7-hydroxy-6-[(2-methylphenyl)iminomethyl]-4H-chromene-3-carbonitrile

C24H18FN3O2 — CID 135688673

IUPAC(4S)-2-amino-4-(3-fluorophenyl)-7-hydroxy-6-[(2-methylphenyl)iminomethyl]-4H-chromene-3-carbonitrile
SMILESCc1ccccc1/N=C/c1cc2c(cc1O)OC(N)=C(C#N)[C@H]2c1cccc(F)c1
InChIInChI=1S/C24H18FN3O2/c1-14-5-2-3-8-20(14)28-13-16-10-18-22(11-21(16)29)30-24(27)19(12-26)23(18)15-6-4-7-17(25)9-15/h2-11,13,23,29H,27H2,1H3/b28-13+/t23-/m0/s1
InChIKeyAUNGTYOFFMOUJR-MLVHTHFLSA-N
MW399.43 g/mol
LogP4.81
Rot. Bonds3

About (4S)-2-amino-4-(3-fluorophenyl)-7-hydroxy-6-[(2-methylphenyl)iminomethyl]-4H-chromene-3-carbonitrile

(4S)-2-amino-4-(3-fluorophenyl)-7-hydroxy-6-[(2-methylphenyl)iminomethyl]-4H-chromene-3-carbonitrile (PubChem CID 135688673) has the molecular formula C24H18FN3O2 and a molecular weight of 399.43 g/mol. Its IUPAC name is (4S)-2-amino-4-(3-fluorophenyl)-7-hydroxy-6-[(2-methylphenyl)iminomethyl]-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(3-fluorophenyl)-7-hydroxy-6-[(2-methylphenyl)iminomethyl]-4H-chromene-3-carbonitrile
PubChem CID135688673
Molecular FormulaC24H18FN3O2
Molecular Weight399.43 g/mol
Exact Mass399.14
IUPAC Name(4S)-2-amino-4-(3-fluorophenyl)-7-hydroxy-6-[(2-methylphenyl)iminomethyl]-4H-chromene-3-carbonitrile
SMILESCc1ccccc1/N=C/c1cc2c(cc1O)OC(N)=C(C#N)[C@H]2c1cccc(F)c1
InChIInChI=1S/C24H18FN3O2/c1-14-5-2-3-8-20(14)28-13-16-10-18-22(11-21(16)29)30-24(27)19(12-26)23(18)15-6-4-7-17(25)9-15/h2-11,13,23,29H,27H2,1H3/b28-13+/t23-/m0/s1
InChIKeyAUNGTYOFFMOUJR-MLVHTHFLSA-N
XLogP4.81
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-amino-7-hydroxy-4-(3-iodophenyl)-6-(naphthalen-1-yliminomethyl)-4H-chromene-3-carbonitrile
CID 137231535
2-amino-4-(4-bromophenyl)-6-[(4-bromophenyl)iminomethyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 3845004
2-amino-6-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-7-hydroxy-4-pyridin-3-yl-4H-chromene-3-carbonitrile
CID 171978678
2-amino-5-benzoyl-4-(3-fluorophenyl)-6-phenyl-4H-pyran-3-carbonitrile
CID 5032104
2-amino-4-(3-hydroxyphenyl)-4H-chromene-3-carbonitrile
CID 102204745
3-amino-1-(3-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 613563
(1S)-3-amino-1-(3-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 689413
(4S)-2-amino-6-chloro-4-(2-fluorophenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 791387
[2-amino-3-cyano-4-(3-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19123767
propan-2-yl 6-amino-5-cyano-4-(3-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3156182
(6R)-4-amino-6-(3-fluorophenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile
CID 1003182
(4R)-2-amino-7-hydroxy-4-(4-methylphenyl)-4H-chromene-3-carbonitrile
CID 752580

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(3-fluorophenyl)-7-hydroxy-6-[(2-methylphenyl)iminomethyl]-4H-chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(3-fluorophenyl)-7-hydroxy-6-[(2-methylphenyl)iminomethyl]-4H-chromene-3-carbonitrile (CID 135688673) is (4S)-2-amino-4-(3-fluorophenyl)-7-hydroxy-6-[(2-methylphenyl)iminomethyl]-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(3-fluorophenyl)-7-hydroxy-6-[(2-methylphenyl)iminomethyl]-4H-chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(3-fluorophenyl)-7-hydroxy-6-[(2-methylphenyl)iminomethyl]-4H-chromene-3-carbonitrile is Cc1ccccc1/N=C/c1cc2c(cc1O)OC(N)=C(C#N)[C@H]2c1cccc(F)c1.
What is the InChIKey of (4S)-2-amino-4-(3-fluorophenyl)-7-hydroxy-6-[(2-methylphenyl)iminomethyl]-4H-chromene-3-carbonitrile?
The InChIKey is AUNGTYOFFMOUJR-MLVHTHFLSA-N. The full InChI is InChI=1S/C24H18FN3O2/c1-14-5-2-3-8-20(14)28-13-16-10-18-22(11-21(16)29)30-24(27)19(12-26)23(18)15-6-4-7-17(25)9-15/h2-11,13,23,29H,27H2,1H3/b28-13+/t23-/m0/s1.
What are the key properties of (4S)-2-amino-4-(3-fluorophenyl)-7-hydroxy-6-[(2-methylphenyl)iminomethyl]-4H-chromene-3-carbonitrile?
(4S)-2-amino-4-(3-fluorophenyl)-7-hydroxy-6-[(2-methylphenyl)iminomethyl]-4H-chromene-3-carbonitrile has a molecular weight of 399.43 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(3-fluorophenyl)-7-hydroxy-6-[(2-methylphenyl)iminomethyl]-4H-chromene-3-carbonitrile is sourced from PubChem (CID 135688673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).