(4R)-2,6-diamino-4-(2-fluorophenyl)-4H-chromene-3-carbonitrile

C16H12FN3O — CID 902357

IUPAC(4R)-2,6-diamino-4-(2-fluorophenyl)-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2ccc(N)cc2[C@H]1c1ccccc1F
InChIInChI=1S/C16H12FN3O/c17-13-4-2-1-3-10(13)15-11-7-9(19)5-6-14(11)21-16(20)12(15)8-18/h1-7,15H,19-20H2/t15-/m1/s1
InChIKeyDIFGFUMPWKEBMQ-OAHLLOKOSA-N
MW281.29 g/mol
LogP2.63
Rot. Bonds1

About (4R)-2,6-diamino-4-(2-fluorophenyl)-4H-chromene-3-carbonitrile

(4R)-2,6-diamino-4-(2-fluorophenyl)-4H-chromene-3-carbonitrile (PubChem CID 902357) has the molecular formula C16H12FN3O and a molecular weight of 281.29 g/mol. Its IUPAC name is (4R)-2,6-diamino-4-(2-fluorophenyl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2,6-diamino-4-(2-fluorophenyl)-4H-chromene-3-carbonitrile
PubChem CID902357
Molecular FormulaC16H12FN3O
Molecular Weight281.29 g/mol
Exact Mass281.10
IUPAC Name(4R)-2,6-diamino-4-(2-fluorophenyl)-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2ccc(N)cc2[C@H]1c1ccccc1F
InChIInChI=1S/C16H12FN3O/c17-13-4-2-1-3-10(13)15-11-7-9(19)5-6-14(11)21-16(20)12(15)8-18/h1-7,15H,19-20H2/t15-/m1/s1
InChIKeyDIFGFUMPWKEBMQ-OAHLLOKOSA-N
XLogP2.63
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-amino-6-chloro-4-(2-fluorophenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 791387
(4R)-2-amino-7-anilino-4-(2-fluorophenyl)-4H-chromene-3-carbonitrile
CID 1006176
(4R)-2,7-diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile
CID 749460
2-amino-4-(2-fluorophenyl)-7-hydroxy-4H-chromene-3-carbonitrile;morpholin-4-ium
CID 126957949
(4R)-2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 2303203
(8S)-6-amino-8-(2,6-difluorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 97037143
methyl (4R)-6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 682282
[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate
CID 19128273
2-amino-4-(2,6-difluorophenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 16762776
2-amino-4-(3-hydroxyphenyl)-4H-chromene-3-carbonitrile
CID 102204745
(4S)-2,7-diamino-4-(3-iodophenyl)-4H-chromene-3-carbonitrile
CID 1243366
[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19128268

Frequently Asked Questions

What is the IUPAC name of (4R)-2,6-diamino-4-(2-fluorophenyl)-4H-chromene-3-carbonitrile?
The IUPAC name of (4R)-2,6-diamino-4-(2-fluorophenyl)-4H-chromene-3-carbonitrile (CID 902357) is (4R)-2,6-diamino-4-(2-fluorophenyl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2,6-diamino-4-(2-fluorophenyl)-4H-chromene-3-carbonitrile?
The canonical SMILES for (4R)-2,6-diamino-4-(2-fluorophenyl)-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2ccc(N)cc2[C@H]1c1ccccc1F.
What is the InChIKey of (4R)-2,6-diamino-4-(2-fluorophenyl)-4H-chromene-3-carbonitrile?
The InChIKey is DIFGFUMPWKEBMQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H12FN3O/c17-13-4-2-1-3-10(13)15-11-7-9(19)5-6-14(11)21-16(20)12(15)8-18/h1-7,15H,19-20H2/t15-/m1/s1.
What are the key properties of (4R)-2,6-diamino-4-(2-fluorophenyl)-4H-chromene-3-carbonitrile?
(4R)-2,6-diamino-4-(2-fluorophenyl)-4H-chromene-3-carbonitrile has a molecular weight of 281.29 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,6-diamino-4-(2-fluorophenyl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 902357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).