(4R)-2-amino-4-(3-bromo-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C19H15BrN2O3 — CID 126153284

IUPAC(4R)-2-amino-4-(3-bromo-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESC#CCOc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1Br
InChIInChI=1S/C19H15BrN2O3/c1-2-8-24-15-7-6-11(9-13(15)20)17-12(10-21)19(22)25-16-5-3-4-14(23)18(16)17/h1,6-7,9,17H,3-5,8,22H2/t17-/m1/s1
InChIKeyUVCXLOGPTADIFQ-QGZVFWFLSA-N
MW399.24 g/mol
LogP3.28
Rot. Bonds3

About (4R)-2-amino-4-(3-bromo-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

(4R)-2-amino-4-(3-bromo-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 126153284) has the molecular formula C19H15BrN2O3 and a molecular weight of 399.24 g/mol. Its IUPAC name is (4R)-2-amino-4-(3-bromo-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(3-bromo-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID126153284
Molecular FormulaC19H15BrN2O3
Molecular Weight399.24 g/mol
Exact Mass398.03
IUPAC Name(4R)-2-amino-4-(3-bromo-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESC#CCOc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1Br
InChIInChI=1S/C19H15BrN2O3/c1-2-8-24-15-7-6-11(9-13(15)20)17-12(10-21)19(22)25-16-5-3-4-14(23)18(16)17/h1,6-7,9,17H,3-5,8,22H2/t17-/m1/s1
InChIKeyUVCXLOGPTADIFQ-QGZVFWFLSA-N
XLogP3.28
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 7287477
(4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1002366
2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838990
(4R)-2-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126142305
(4S)-2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1311878
(4S)-2-amino-4-[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126136143
(4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1414733
(4R)-2-amino-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672996
(4R)-2-amino-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126133452
(4S)-2-amino-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 995917
(4S)-2-amino-4-(5-bromo-2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126154872
(4R)-2-amino-4-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1162673

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(3-bromo-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(3-bromo-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 126153284) is (4R)-2-amino-4-(3-bromo-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(3-bromo-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(3-bromo-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is C#CCOc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1Br.
What is the InChIKey of (4R)-2-amino-4-(3-bromo-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is UVCXLOGPTADIFQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H15BrN2O3/c1-2-8-24-15-7-6-11(9-13(15)20)17-12(10-21)19(22)25-16-5-3-4-14(23)18(16)17/h1,6-7,9,17H,3-5,8,22H2/t17-/m1/s1.
What are the key properties of (4R)-2-amino-4-(3-bromo-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4R)-2-amino-4-(3-bromo-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 399.24 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(3-bromo-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 126153284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).