N-[2-cyano-5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]phenyl]acetamide

C19H19N3O4 — CID 91351468

IUPACN-[2-cyano-5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1cc(-n2c(O)c3c(c2O)[C@]2(C)CC[C@@]3(C)O2)ccc1C#N
InChIInChI=1S/C19H19N3O4/c1-10(23)21-13-8-12(5-4-11(13)9-20)22-16(24)14-15(17(22)25)19(3)7-6-18(14,2)26-19/h4-5,8,24-25H,6-7H2,1-3H3,(H,21,23)/t18-,19+
InChIKeyBBQYYBAOBWVAOD-KDURUIRLSA-N
MW353.38 g/mol
LogP2.97
Rot. Bonds2

About N-[2-cyano-5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]phenyl]acetamide

N-[2-cyano-5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]phenyl]acetamide (PubChem CID 91351468) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is N-[2-cyano-5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-cyano-5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]phenyl]acetamide
PubChem CID91351468
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC NameN-[2-cyano-5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1cc(-n2c(O)c3c(c2O)[C@]2(C)CC[C@@]3(C)O2)ccc1C#N
InChIInChI=1S/C19H19N3O4/c1-10(23)21-13-8-12(5-4-11(13)9-20)22-16(24)14-15(17(22)25)19(3)7-6-18(14,2)26-19/h4-5,8,24-25H,6-7H2,1-3H3,(H,21,23)/t18-,19+
InChIKeyBBQYYBAOBWVAOD-KDURUIRLSA-N
XLogP2.97
TPSA107.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4R,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]propanamide
CID 90686942
N-[4-[2-[(4R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethylsulfanyl]phenyl]acetamide
CID 90699227
4-[(4R,7R)-4-[(4-fluorophenyl)methyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90705198
4-[(4R,7R)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90757993
4-[(5S)-1,3-dihydroxy-5-(methoxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90776451
4-(1,3-Dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 90834101
4-[(5R)-1,3-dihydroxy-5-(hydroxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90863799
4-[(5R)-5-amino-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90890420
4-[(4R,7R)-4-(2-bromoethyl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90928833
4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-ethyl-2-(trifluoromethyl)benzonitrile
CID 90950695
(5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide
CID 90990250
4-(4-Benzyl-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 91016250

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]phenyl]acetamide?
The IUPAC name of N-[2-cyano-5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]phenyl]acetamide (CID 91351468) is N-[2-cyano-5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[2-cyano-5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]phenyl]acetamide?
The canonical SMILES for N-[2-cyano-5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]phenyl]acetamide is CC(=O)Nc1cc(-n2c(O)c3c(c2O)[C@]2(C)CC[C@@]3(C)O2)ccc1C#N.
What is the InChIKey of N-[2-cyano-5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]phenyl]acetamide?
The InChIKey is BBQYYBAOBWVAOD-KDURUIRLSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-10(23)21-13-8-12(5-4-11(13)9-20)22-16(24)14-15(17(22)25)19(3)7-6-18(14,2)26-19/h4-5,8,24-25H,6-7H2,1-3H3,(H,21,23)/t18-,19+.
What are the key properties of N-[2-cyano-5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]phenyl]acetamide?
N-[2-cyano-5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]phenyl]acetamide has a molecular weight of 353.38 g/mol, XLogP of 2.97, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]phenyl]acetamide is sourced from PubChem (CID 91351468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).