(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methoxy-4H-chromene-3-carbonitrile

C17H12BrFN2O2 — CID 8613732

IUPAC(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methoxy-4H-chromene-3-carbonitrile
SMILESCOc1ccc2c(c1)OC(N)=C(C#N)[C@@H]2c1ccc(F)c(Br)c1
InChIInChI=1S/C17H12BrFN2O2/c1-22-10-3-4-11-15(7-10)23-17(21)12(8-20)16(11)9-2-5-14(19)13(18)6-9/h2-7,16H,21H2,1H3/t16-/m1/s1
InChIKeySCMYZXVZXXGPKC-MRXNPFEDSA-N
MW375.20 g/mol
LogP3.81
Rot. Bonds2

About (4R)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methoxy-4H-chromene-3-carbonitrile

(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methoxy-4H-chromene-3-carbonitrile (PubChem CID 8613732) has the molecular formula C17H12BrFN2O2 and a molecular weight of 375.20 g/mol. Its IUPAC name is (4R)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methoxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methoxy-4H-chromene-3-carbonitrile
PubChem CID8613732
Molecular FormulaC17H12BrFN2O2
Molecular Weight375.20 g/mol
Exact Mass374.01
IUPAC Name(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methoxy-4H-chromene-3-carbonitrile
SMILESCOc1ccc2c(c1)OC(N)=C(C#N)[C@@H]2c1ccc(F)c(Br)c1
InChIInChI=1S/C17H12BrFN2O2/c1-22-10-3-4-11-15(7-10)23-17(21)12(8-20)16(11)9-2-5-14(19)13(18)6-9/h2-7,16H,21H2,1H3/t16-/m1/s1
InChIKeySCMYZXVZXXGPKC-MRXNPFEDSA-N
XLogP3.81
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.20
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-2-amino-4-(3-bromo-4-methoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613740
(4R)-2-amino-7-methoxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
CID 8613742
(4R)-2-amino-4-(3,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 92974508
(4S)-2-amino-4-(2-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613713
(4R)-2-amino-4-(3-bromo-4-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 1379836
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate
CID 19120955
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19120952
6-amino-8-(4-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 2941798
(4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 51688662
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1379850
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121025
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate
CID 19120992

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methoxy-4H-chromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methoxy-4H-chromene-3-carbonitrile (CID 8613732) is (4R)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methoxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methoxy-4H-chromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methoxy-4H-chromene-3-carbonitrile is COc1ccc2c(c1)OC(N)=C(C#N)[C@@H]2c1ccc(F)c(Br)c1.
What is the InChIKey of (4R)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methoxy-4H-chromene-3-carbonitrile?
The InChIKey is SCMYZXVZXXGPKC-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H12BrFN2O2/c1-22-10-3-4-11-15(7-10)23-17(21)12(8-20)16(11)9-2-5-14(19)13(18)6-9/h2-7,16H,21H2,1H3/t16-/m1/s1.
What are the key properties of (4R)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methoxy-4H-chromene-3-carbonitrile?
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methoxy-4H-chromene-3-carbonitrile has a molecular weight of 375.20 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methoxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 8613732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).