(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

C24H23N3O4 — CID 15231579

IUPAC(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
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](OC2=NN(Cc3ccccc3)C(=O)C3CC23)[C@@H]1O
InChIInChI=1S/C24H23N3O4/c1-24(2)21(28)20(18-10-15(12-25)8-9-19(18)31-24)30-22-16-11-17(16)23(29)27(26-22)13-14-6-4-3-5-7-14/h3-10,16-17,20-21,28H,11,13H2,1-2H3/t16?,17?,20-,21+/m1/s1
InChIKeyALQJCWHPEUIFBY-MZZRDLGESA-N
MW417.47 g/mol
LogP3.14
Rot. Bonds3

About (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

(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 (PubChem CID 15231579) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15231579
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name(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
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](OC2=NN(Cc3ccccc3)C(=O)C3CC23)[C@@H]1O
InChIInChI=1S/C24H23N3O4/c1-24(2)21(28)20(18-10-15(12-25)8-9-19(18)31-24)30-22-16-11-17(16)23(29)27(26-22)13-14-6-4-3-5-7-14/h3-10,16-17,20-21,28H,11,13H2,1-2H3/t16?,17?,20-,21+/m1/s1
InChIKeyALQJCWHPEUIFBY-MZZRDLGESA-N
XLogP3.14
TPSA95.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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)-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
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,4S)-4-(4-benzyl-3-oxopiperazin-2-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 70465311
3-hydroxy-2,2-dimethyl-4-pyridin-3-yloxy-3,4-dihydrochromene-6-carbonitrile
CID 14511090
(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
4-(1-ethyl-6-oxopyridazin-3-yl)oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 14739603
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxocyclopentyl)oxy-3,4-dihydrochromene-6-carbonitrile
CID 67947826
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyformamide
CID 18645538
1-(2-benzyl-1,3-dihydroisoindol-5-yl)-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea
CID 57229166

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)Oc2ccc(C#N)cc2[C@@H](OC2=NN(Cc3ccccc3)C(=O)C3CC23)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is ALQJCWHPEUIFBY-MZZRDLGESA-N. The full InChI is InChI=1S/C24H23N3O4/c1-24(2)21(28)20(18-10-15(12-25)8-9-19(18)31-24)30-22-16-11-17(16)23(29)27(26-22)13-14-6-4-3-5-7-14/h3-10,16-17,20-21,28H,11,13H2,1-2H3/t16?,17?,20-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 417.47 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15231579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).