(4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile

C18H16BrN3O3 — CID 51688662

IUPAC(4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile
SMILESCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc(N)ccc32)cc(Br)c1OC
InChIInChI=1S/C18H16BrN3O3/c1-23-15-6-9(5-13(19)17(15)24-2)16-11-4-3-10(21)7-14(11)25-18(22)12(16)8-20/h3-7,16H,21-22H2,1-2H3/t16-/m0/s1
InChIKeyNAGAMFAAQBJQOY-INIZCTEOSA-N
MW402.25 g/mol
LogP3.27
Rot. Bonds3

About (4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile

(4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile (PubChem CID 51688662) has the molecular formula C18H16BrN3O3 and a molecular weight of 402.25 g/mol. Its IUPAC name is (4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile
PubChem CID51688662
Molecular FormulaC18H16BrN3O3
Molecular Weight402.25 g/mol
Exact Mass401.04
IUPAC Name(4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile
SMILESCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc(N)ccc32)cc(Br)c1OC
InChIInChI=1S/C18H16BrN3O3/c1-23-15-6-9(5-13(19)17(15)24-2)16-11-4-3-10(21)7-14(11)25-18(22)12(16)8-20/h3-7,16H,21-22H2,1-2H3/t16-/m0/s1
InChIKeyNAGAMFAAQBJQOY-INIZCTEOSA-N
XLogP3.27
TPSA103.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]-2-chloroacetamide
CID 10205969
2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 2943493
2-amino-7-(dimethylamino)-4-(3,4,5-trimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 10156667
(4R)-2-amino-4-(3-bromo-4-methoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613740
(4R)-2-amino-4-(3-bromo-4-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 1379836
(4S)-2,7-diamino-4-pyridin-4-yl-4H-chromene-3-carbonitrile
CID 749457
7-amino-4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91485763
ethyl (4R)-6-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1096082
(4S)-2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1311878
(8R)-6-amino-8-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126105054
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613732
(4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1281946

Frequently Asked Questions

What is the IUPAC name of (4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile?
The IUPAC name of (4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile (CID 51688662) is (4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile?
The canonical SMILES for (4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile is COc1cc([C@@H]2C(C#N)=C(N)Oc3cc(N)ccc32)cc(Br)c1OC.
What is the InChIKey of (4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile?
The InChIKey is NAGAMFAAQBJQOY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16BrN3O3/c1-23-15-6-9(5-13(19)17(15)24-2)16-11-4-3-10(21)7-14(11)25-18(22)12(16)8-20/h3-7,16H,21-22H2,1-2H3/t16-/m0/s1.
What are the key properties of (4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile?
(4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile has a molecular weight of 402.25 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 51688662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).