2-amino-4-(3,4-dimethoxyphenyl)-9-fluoro-5H-chromeno[4,3-b]pyridine-3-carbonitrile

C21H16FN3O3 — CID 11494577

IUPAC2-amino-4-(3,4-dimethoxyphenyl)-9-fluoro-5H-chromeno[4,3-b]pyridine-3-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc3c2COc2ccc(F)cc2-3)cc1OC
InChIInChI=1S/C21H16FN3O3/c1-26-17-5-3-11(7-18(17)27-2)19-14(9-23)21(24)25-20-13-8-12(22)4-6-16(13)28-10-15(19)20/h3-8H,10H2,1-2H3,(H2,24,25)
InChIKeyVUDZKZYXJJIUPC-UHFFFAOYSA-N
MW377.38 g/mol
LogP3.92
Rot. Bonds3

About 2-amino-4-(3,4-dimethoxyphenyl)-9-fluoro-5H-chromeno[4,3-b]pyridine-3-carbonitrile

2-amino-4-(3,4-dimethoxyphenyl)-9-fluoro-5H-chromeno[4,3-b]pyridine-3-carbonitrile (PubChem CID 11494577) has the molecular formula C21H16FN3O3 and a molecular weight of 377.38 g/mol. Its IUPAC name is 2-amino-4-(3,4-dimethoxyphenyl)-9-fluoro-5H-chromeno[4,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3,4-dimethoxyphenyl)-9-fluoro-5H-chromeno[4,3-b]pyridine-3-carbonitrile
PubChem CID11494577
Molecular FormulaC21H16FN3O3
Molecular Weight377.38 g/mol
Exact Mass377.12
IUPAC Name2-amino-4-(3,4-dimethoxyphenyl)-9-fluoro-5H-chromeno[4,3-b]pyridine-3-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc3c2COc2ccc(F)cc2-3)cc1OC
InChIInChI=1S/C21H16FN3O3/c1-26-17-5-3-11(7-18(17)27-2)19-14(9-23)21(24)25-20-13-8-12(22)4-6-16(13)28-10-15(19)20/h3-8H,10H2,1-2H3,(H2,24,25)
InChIKeyVUDZKZYXJJIUPC-UHFFFAOYSA-N
XLogP3.92
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,4-dimethoxyphenyl)-9-fluoro-5H-chromeno[4,3-b]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(3,4-dimethoxyphenyl)-9-fluoro-5H-chromeno[4,3-b]pyridine-3-carbonitrile (CID 11494577) is 2-amino-4-(3,4-dimethoxyphenyl)-9-fluoro-5H-chromeno[4,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3,4-dimethoxyphenyl)-9-fluoro-5H-chromeno[4,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3,4-dimethoxyphenyl)-9-fluoro-5H-chromeno[4,3-b]pyridine-3-carbonitrile is COc1ccc(-c2c(C#N)c(N)nc3c2COc2ccc(F)cc2-3)cc1OC.
What is the InChIKey of 2-amino-4-(3,4-dimethoxyphenyl)-9-fluoro-5H-chromeno[4,3-b]pyridine-3-carbonitrile?
The InChIKey is VUDZKZYXJJIUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3/c1-26-17-5-3-11(7-18(17)27-2)19-14(9-23)21(24)25-20-13-8-12(22)4-6-16(13)28-10-15(19)20/h3-8H,10H2,1-2H3,(H2,24,25).
What are the key properties of 2-amino-4-(3,4-dimethoxyphenyl)-9-fluoro-5H-chromeno[4,3-b]pyridine-3-carbonitrile?
2-amino-4-(3,4-dimethoxyphenyl)-9-fluoro-5H-chromeno[4,3-b]pyridine-3-carbonitrile has a molecular weight of 377.38 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,4-dimethoxyphenyl)-9-fluoro-5H-chromeno[4,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 11494577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).