(4S)-2-amino-4-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C24H20BrFN2O4 — CID 1312786

IUPAC(4S)-2-amino-4-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C24H20BrFN2O4/c1-30-20-10-14(9-16(25)23(20)31-12-13-5-2-3-6-17(13)26)21-15(11-27)24(28)32-19-8-4-7-18(29)22(19)21/h2-3,5-6,9-10,21H,4,7-8,12,28H2,1H3/t21-/m0/s1
InChIKeyMZRRERWRLBVHMD-NRFANRHFSA-N
MW499.34 g/mol
LogP4.99
Rot. Bonds5

About (4S)-2-amino-4-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

(4S)-2-amino-4-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 1312786) has the molecular formula C24H20BrFN2O4 and a molecular weight of 499.34 g/mol. Its IUPAC name is (4S)-2-amino-4-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID1312786
Molecular FormulaC24H20BrFN2O4
Molecular Weight499.34 g/mol
Exact Mass498.06
IUPAC Name(4S)-2-amino-4-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C24H20BrFN2O4/c1-30-20-10-14(9-16(25)23(20)31-12-13-5-2-3-6-17(13)26)21-15(11-27)24(28)32-19-8-4-7-18(29)22(19)21/h2-3,5-6,9-10,21H,4,7-8,12,28H2,1H3/t21-/m0/s1
InChIKeyMZRRERWRLBVHMD-NRFANRHFSA-N
XLogP4.99
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.34
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1311878
(4R)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1317041
(4S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1317040
(4S)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126151719
(4R)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126151717
(4S)-2-amino-4-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1312592
(4R)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 996247
ethyl 6-amino-4-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 4261240
(4R)-2-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126142305
(4R)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126139001
2-amino-4-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2942713

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 1312786) is (4S)-2-amino-4-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is COc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(Br)c1OCc1ccccc1F.
What is the InChIKey of (4S)-2-amino-4-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is MZRRERWRLBVHMD-NRFANRHFSA-N. The full InChI is InChI=1S/C24H20BrFN2O4/c1-30-20-10-14(9-16(25)23(20)31-12-13-5-2-3-6-17(13)26)21-15(11-27)24(28)32-19-8-4-7-18(29)22(19)21/h2-3,5-6,9-10,21H,4,7-8,12,28H2,1H3/t21-/m0/s1.
What are the key properties of (4S)-2-amino-4-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4S)-2-amino-4-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 499.34 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 1312786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).