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

C18H15BrN2O4 — CID 1286132

IUPAC(4S)-2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc(Br)c1OC
InChIInChI=1S/C18H15BrN2O4/c1-23-15-6-9(5-13(19)17(15)24-2)16-11-4-3-10(22)7-14(11)25-18(21)12(16)8-20/h3-7,16,22H,21H2,1-2H3/t16-/m0/s1
InChIKeyBTIBUYWHKDNKFI-INIZCTEOSA-N
MW403.23 g/mol
LogP3.39
Rot. Bonds3

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

(4S)-2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (PubChem CID 1286132) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is (4S)-2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
PubChem CID1286132
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name(4S)-2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc(Br)c1OC
InChIInChI=1S/C18H15BrN2O4/c1-23-15-6-9(5-13(19)17(15)24-2)16-11-4-3-10(22)7-14(11)25-18(21)12(16)8-20/h3-7,16,22H,21H2,1-2H3/t16-/m0/s1
InChIKeyBTIBUYWHKDNKFI-INIZCTEOSA-N
XLogP3.39
TPSA97.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 604523
CID 604523
CID 78738043
CID 78738043
CID 91972340
CID 91972340
CID 647131
CID 647131
CID 3260826
CID 3260826
CID 3381736
CID 3381736
CID 3852173
CID 3852173
CID 9824560
CID 9824560
CID 10108957
CID 10108957
CID 10109587
CID 10109587
CID 10183404
CID 10183404
CID 10202130
CID 10202130

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (CID 1286132) is (4S)-2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is COc1cc([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc(Br)c1OC.
What is the InChIKey of (4S)-2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The InChIKey is BTIBUYWHKDNKFI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c1-23-15-6-9(5-13(19)17(15)24-2)16-11-4-3-10(22)7-14(11)25-18(21)12(16)8-20/h3-7,16,22H,21H2,1-2H3/t16-/m0/s1.
What are the key properties of (4S)-2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
(4S)-2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile has a molecular weight of 403.23 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 1286132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).