(3S,4R)-3-hydroxy-2,2,3-trimethyl-4-[(4-methyl-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)oxy]-4H-chromene-6-carbonitrile

C19H21N3O4 — CID 15231584

IUPAC(3S,4R)-3-hydroxy-2,2,3-trimethyl-4-[(4-methyl-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)oxy]-4H-chromene-6-carbonitrile
SMILESCN1N=C(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@@]2(C)O)C2CC2C1=O
InChIInChI=1S/C19H21N3O4/c1-18(2)19(3,24)15(13-7-10(9-20)5-6-14(13)26-18)25-16-11-8-12(11)17(23)22(4)21-16/h5-7,11-12,15,24H,8H2,1-4H3/t11?,12?,15-,19+/m1/s1
InChIKeyAOIMJPBSLSNZMU-DYYZKERQSA-N
MW355.39 g/mol
LogP1.96
Rot. Bonds1

About (3S,4R)-3-hydroxy-2,2,3-trimethyl-4-[(4-methyl-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)oxy]-4H-chromene-6-carbonitrile

(3S,4R)-3-hydroxy-2,2,3-trimethyl-4-[(4-methyl-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)oxy]-4H-chromene-6-carbonitrile (PubChem CID 15231584) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-2,2,3-trimethyl-4-[(4-methyl-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)oxy]-4H-chromene-6-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-2,2,3-trimethyl-4-[(4-methyl-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)oxy]-4H-chromene-6-carbonitrile
PubChem CID15231584
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name(3S,4R)-3-hydroxy-2,2,3-trimethyl-4-[(4-methyl-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)oxy]-4H-chromene-6-carbonitrile
SMILESCN1N=C(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@@]2(C)O)C2CC2C1=O
InChIInChI=1S/C19H21N3O4/c1-18(2)19(3,24)15(13-7-10(9-20)5-6-14(13)26-18)25-16-11-8-12(11)17(23)22(4)21-16/h5-7,11-12,15,24H,8H2,1-4H3/t11?,12?,15-,19+/m1/s1
InChIKeyAOIMJPBSLSNZMU-DYYZKERQSA-N
XLogP1.96
TPSA95.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-3-hydroxy-2,2,3-trimethyl-4-[(4-methyl-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)oxy]-4H-chromene-6-carbonitrile with MolForge

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Related Compounds

(3S,4R)-3-hydroxy-2,2,3-trimethyl-4-(3-oxocyclopenten-1-yl)oxy-4H-chromene-6-carbonitrile
CID 15711907
3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyrimidin-4-yl)oxy]-4H-chromene-6-carbonitrile
CID 22122724
N-[2-[5-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)oxy]-2-oxo-3,4-diazabicyclo[4.1.0]hept-4-en-3-yl]ethyl]acetamide
CID 70213123
(3S,4R)-3-hydroxy-2,2-dimethyl-4-[[(1S,6R)-5-oxo-4-(2-phenylethyl)-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl]oxy]-3,4-dihydrochromene-6-carbonitrile
CID 11796941
(3S,4R)-3-hydroxy-2,2-dimethyl-4-[[(1R,6S)-5-oxo-4-(2-phenylethyl)-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl]oxy]-3,4-dihydrochromene-6-carbonitrile
CID 10693990
(3S,4R)-4-[(4-benzyl-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)oxy]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 15231579
(3S,4R)-3-hydroxy-4-[[(1R,6S)-4-[(4-methoxyphenyl)methyl]-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl]oxy]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 10551399
(3S,4R)-4-[[4-[(2-chlorophenyl)methyl]-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl]oxy]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 70214056
3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyridazin-3-yl)amino]-4H-chromene-6-carbonitrile
CID 22122767
4-(5-amino-3-bromo-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122664
3-hydroxy-2,2,3-trimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-4H-chromene-6-carbonitrile
CID 22122896
4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 14517989

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-2,2,3-trimethyl-4-[(4-methyl-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)oxy]-4H-chromene-6-carbonitrile?
The IUPAC name of (3S,4R)-3-hydroxy-2,2,3-trimethyl-4-[(4-methyl-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)oxy]-4H-chromene-6-carbonitrile (CID 15231584) is (3S,4R)-3-hydroxy-2,2,3-trimethyl-4-[(4-methyl-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)oxy]-4H-chromene-6-carbonitrile.
What is the SMILES notation for (3S,4R)-3-hydroxy-2,2,3-trimethyl-4-[(4-methyl-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)oxy]-4H-chromene-6-carbonitrile?
The canonical SMILES for (3S,4R)-3-hydroxy-2,2,3-trimethyl-4-[(4-methyl-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)oxy]-4H-chromene-6-carbonitrile is CN1N=C(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@@]2(C)O)C2CC2C1=O.
What is the InChIKey of (3S,4R)-3-hydroxy-2,2,3-trimethyl-4-[(4-methyl-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)oxy]-4H-chromene-6-carbonitrile?
The InChIKey is AOIMJPBSLSNZMU-DYYZKERQSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-18(2)19(3,24)15(13-7-10(9-20)5-6-14(13)26-18)25-16-11-8-12(11)17(23)22(4)21-16/h5-7,11-12,15,24H,8H2,1-4H3/t11?,12?,15-,19+/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-2,2,3-trimethyl-4-[(4-methyl-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)oxy]-4H-chromene-6-carbonitrile?
(3S,4R)-3-hydroxy-2,2,3-trimethyl-4-[(4-methyl-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)oxy]-4H-chromene-6-carbonitrile has a molecular weight of 355.39 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-2,2,3-trimethyl-4-[(4-methyl-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)oxy]-4H-chromene-6-carbonitrile is sourced from PubChem (CID 15231584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).