(4S,7S)-2-amino-5-oxo-7-phenyl-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile

C26H17Br3N2O3 — CID 99685339

IUPAC(4S,7S)-2-amino-5-oxo-7-phenyl-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(-c2c(Br)cc(Br)cc2Br)o1
InChIInChI=1S/C26H17Br3N2O3/c27-15-10-17(28)24(18(29)11-15)21-7-6-20(33-21)23-16(12-30)26(31)34-22-9-14(8-19(32)25(22)23)13-4-2-1-3-5-13/h1-7,10-11,14,23H,8-9,31H2/t14-,23-/m1/s1
InChIKeyKFCHQVXMTNDAJF-QKFKETGDSA-N
MW645.15 g/mol
LogP7.44
Rot. Bonds3

About (4S,7S)-2-amino-5-oxo-7-phenyl-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile

(4S,7S)-2-amino-5-oxo-7-phenyl-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 99685339) has the molecular formula C26H17Br3N2O3 and a molecular weight of 645.15 g/mol. Its IUPAC name is (4S,7S)-2-amino-5-oxo-7-phenyl-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4S,7S)-2-amino-5-oxo-7-phenyl-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID99685339
Molecular FormulaC26H17Br3N2O3
Molecular Weight645.15 g/mol
Exact Mass641.88
IUPAC Name(4S,7S)-2-amino-5-oxo-7-phenyl-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(-c2c(Br)cc(Br)cc2Br)o1
InChIInChI=1S/C26H17Br3N2O3/c27-15-10-17(28)24(18(29)11-15)21-7-6-20(33-21)23-16(12-30)26(31)34-22-9-14(8-19(32)25(22)23)13-4-2-1-3-5-13/h1-7,10-11,14,23H,8-9,31H2/t14-,23-/m1/s1
InChIKeyKFCHQVXMTNDAJF-QKFKETGDSA-N
XLogP7.44
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.15
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,7S)-2-amino-5-oxo-7-phenyl-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 99685337
2-amino-5-oxo-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 42649122
(4S,7S)-2-amino-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 42533869
(4R,7S)-2-amino-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 42533868
2-amino-4-(2-bromophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3465174
2-amino-7-(3-chlorophenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3402425
(4S,7S)-2-amino-4-(3-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1035913
(4R,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 975050
2-amino-4-(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838856
(4R,7S)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 701196
(4S,7S)-2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068093
2-amino-4-(4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2737891

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-2-amino-5-oxo-7-phenyl-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4S,7S)-2-amino-5-oxo-7-phenyl-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 99685339) is (4S,7S)-2-amino-5-oxo-7-phenyl-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4S,7S)-2-amino-5-oxo-7-phenyl-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4S,7S)-2-amino-5-oxo-7-phenyl-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(-c2c(Br)cc(Br)cc2Br)o1.
What is the InChIKey of (4S,7S)-2-amino-5-oxo-7-phenyl-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is KFCHQVXMTNDAJF-QKFKETGDSA-N. The full InChI is InChI=1S/C26H17Br3N2O3/c27-15-10-17(28)24(18(29)11-15)21-7-6-20(33-21)23-16(12-30)26(31)34-22-9-14(8-19(32)25(22)23)13-4-2-1-3-5-13/h1-7,10-11,14,23H,8-9,31H2/t14-,23-/m1/s1.
What are the key properties of (4S,7S)-2-amino-5-oxo-7-phenyl-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4S,7S)-2-amino-5-oxo-7-phenyl-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 645.15 g/mol, XLogP of 7.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-2-amino-5-oxo-7-phenyl-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 99685339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).