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

C21H24N4O5 — CID 70213123

IUPACN-[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
SMILESCC(=O)NCCN1N=C(OC2c3cc(C#N)ccc3OC(C)(C)C2O)C2CC2C1=O
InChIInChI=1S/C21H24N4O5/c1-11(26)23-6-7-25-20(28)14-9-13(14)19(24-25)29-17-15-8-12(10-22)4-5-16(15)30-21(2,3)18(17)27/h4-5,8,13-14,17-18,27H,6-7,9H2,1-3H3,(H,23,26)
InChIKeyGFZVCIDSNATIAF-UHFFFAOYSA-N
MW412.45 g/mol
LogP1.08
Rot. Bonds4

About 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

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 (PubChem CID 70213123) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID70213123
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC NameN-[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
SMILESCC(=O)NCCN1N=C(OC2c3cc(C#N)ccc3OC(C)(C)C2O)C2CC2C1=O
InChIInChI=1S/C21H24N4O5/c1-11(26)23-6-7-25-20(28)14-9-13(14)19(24-25)29-17-15-8-12(10-22)4-5-16(15)30-21(2,3)18(17)27/h4-5,8,13-14,17-18,27H,6-7,9H2,1-3H3,(H,23,26)
InChIKeyGFZVCIDSNATIAF-UHFFFAOYSA-N
XLogP1.08
TPSA124.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 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)-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
(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
N-[2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)ethyl]acetamide
CID 10643444
3-hydroxy-2,2-dimethyl-4-pyridin-3-yloxy-3,4-dihydrochromene-6-carbonitrile
CID 14511090
(3R,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxopropyl)-3,4-dihydrochromene-6-carbonitrile
CID 18643455
[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-2-bromo-2-fluoroacetate
CID 101189548
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxocyclopentyl)oxy-3,4-dihydrochromene-6-carbonitrile
CID 67947826

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NCCN1N=C(OC2c3cc(C#N)ccc3OC(C)(C)C2O)C2CC2C1=O.
What is the InChIKey of 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?
The InChIKey is GFZVCIDSNATIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-11(26)23-6-7-25-20(28)14-9-13(14)19(24-25)29-17-15-8-12(10-22)4-5-16(15)30-21(2,3)18(17)27/h4-5,8,13-14,17-18,27H,6-7,9H2,1-3H3,(H,23,26).
What are the key properties of 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?
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 has a molecular weight of 412.45 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70213123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).