(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

C24H22ClN3O4 — CID 70214056

About (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

(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 (PubChem CID 70214056) has the molecular formula C24H22ClN3O4 and a molecular weight of 451.91 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 70214056
• Molecular Formula: C24H22ClN3O4
• Molecular Weight: 451.91 g/mol
• Exact Mass: 451.13
• IUPAC Name: (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
• SMILES: CC1(C)Oc2ccc(C#N)cc2[C@@H](OC2=NN(Cc3ccccc3Cl)C(=O)C3CC23)[C@@H]1O
• InChI: InChI=1S/C24H22ClN3O4/c1-24(2)21(29)20(17-9-13(11-26)7-8-19(17)32-24)31-22-15-10-16(15)23(30)28(27-22)12-14-5-3-4-6-18(14)25/h3-9,15-16,20-21,29H,10,12H2,1-2H3/t15?,16?,20-,21+/m1/s1
• InChIKey: VNVWLHMLILRAGW-XXZMUIKMSA-N
• XLogP: 3.79
• TPSA: 95.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.91
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC1(C)Oc2ccc(C#N)cc2[C@@H](OC2=NN(Cc3ccccc3Cl)C(=O)C3CC23)[C@@H]1O.

What is the InChIKey of (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?

The InChIKey is VNVWLHMLILRAGW-XXZMUIKMSA-N. The full InChI is InChI=1S/C24H22ClN3O4/c1-24(2)21(29)20(17-9-13(11-26)7-8-19(17)32-24)31-22-15-10-16(15)23(30)28(27-22)12-14-5-3-4-6-18(14)25/h3-9,15-16,20-21,29H,10,12H2,1-2H3/t15?,16?,20-,21+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 451.91 g/mol, XLogP of 3.79, 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-[(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 is sourced from PubChem (CID 70214056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).