(4R,7S)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C17H14BrFN2O2 — CID 1068230

IUPAC(4R,7S)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESC[C@@H]1CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1ccc(F)c(Br)c1
InChIInChI=1S/C17H14BrFN2O2/c1-8-4-13(22)16-14(5-8)23-17(21)10(7-20)15(16)9-2-3-12(19)11(18)6-9/h2-3,6,8,15H,4-5,21H2,1H3/t8-,15-/m1/s1
InChIKeyPRUNJFZRTLACML-ANRSDYALSA-N
MW377.21 g/mol
LogP3.65
Rot. Bonds1

About (4R,7S)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

(4R,7S)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 1068230) has the molecular formula C17H14BrFN2O2 and a molecular weight of 377.21 g/mol. Its IUPAC name is (4R,7S)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R,7S)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID1068230
Molecular FormulaC17H14BrFN2O2
Molecular Weight377.21 g/mol
Exact Mass376.02
IUPAC Name(4R,7S)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESC[C@@H]1CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1ccc(F)c(Br)c1
InChIInChI=1S/C17H14BrFN2O2/c1-8-4-13(22)16-14(5-8)23-17(21)10(7-20)15(16)9-2-3-12(19)11(18)6-9/h2-3,6,8,15H,4-5,21H2,1H3/t8-,15-/m1/s1
InChIKeyPRUNJFZRTLACML-ANRSDYALSA-N
XLogP3.65
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.21
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-(3-bromophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2839204
(4R,7R)-2-amino-4-(3-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 765331
2-amino-7-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2839202
(4S,7S)-2-amino-4-[4-(dimethylamino)phenyl]-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 766266
2-amino-4-(furan-3-yl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2839155
(4R,7S)-2-amino-7-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 765477
(4S,7S)-2-amino-4-(3-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1035913
2-amino-7-(3-chlorophenyl)-4-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3744828
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613732
2-amino-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2839016
(5S)-7-amino-5-(3-bromo-4-fluorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 7679460
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 28612066

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4R,7S)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 1068230) is (4R,7S)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4R,7S)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4R,7S)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is C[C@@H]1CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1ccc(F)c(Br)c1.
What is the InChIKey of (4R,7S)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is PRUNJFZRTLACML-ANRSDYALSA-N. The full InChI is InChI=1S/C17H14BrFN2O2/c1-8-4-13(22)16-14(5-8)23-17(21)10(7-20)15(16)9-2-3-12(19)11(18)6-9/h2-3,6,8,15H,4-5,21H2,1H3/t8-,15-/m1/s1.
What are the key properties of (4R,7S)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4R,7S)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 377.21 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 1068230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).