(4R,5R)-4-hydroxy-5-(2-oxopyrrolidin-1-yl)-2,3,4,5-tetrahydro-1-benzoxepine-7-carbonitrile

C15H16N2O3 — CID 15130939

IUPAC(4R,5R)-4-hydroxy-5-(2-oxopyrrolidin-1-yl)-2,3,4,5-tetrahydro-1-benzoxepine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](O)CCO2
InChIInChI=1S/C15H16N2O3/c16-9-10-3-4-13-11(8-10)15(12(18)5-7-20-13)17-6-1-2-14(17)19/h3-4,8,12,15,18H,1-2,5-7H2/t12-,15-/m1/s1
InChIKeyVEFJERLSCHEJHF-IUODEOHRSA-N
MW272.30 g/mol
LogP1.37
Rot. Bonds1

About (4R,5R)-4-hydroxy-5-(2-oxopyrrolidin-1-yl)-2,3,4,5-tetrahydro-1-benzoxepine-7-carbonitrile

(4R,5R)-4-hydroxy-5-(2-oxopyrrolidin-1-yl)-2,3,4,5-tetrahydro-1-benzoxepine-7-carbonitrile (PubChem CID 15130939) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is (4R,5R)-4-hydroxy-5-(2-oxopyrrolidin-1-yl)-2,3,4,5-tetrahydro-1-benzoxepine-7-carbonitrile.

Molecular Properties

Compound Name(4R,5R)-4-hydroxy-5-(2-oxopyrrolidin-1-yl)-2,3,4,5-tetrahydro-1-benzoxepine-7-carbonitrile
PubChem CID15130939
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name(4R,5R)-4-hydroxy-5-(2-oxopyrrolidin-1-yl)-2,3,4,5-tetrahydro-1-benzoxepine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](O)CCO2
InChIInChI=1S/C15H16N2O3/c16-9-10-3-4-13-11(8-10)15(12(18)5-7-20-13)17-6-1-2-14(17)19/h3-4,8,12,15,18H,1-2,5-7H2/t12-,15-/m1/s1
InChIKeyVEFJERLSCHEJHF-IUODEOHRSA-N
XLogP1.37
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4R,5R)-4-hydroxy-7-nitro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidin-2-one
CID 67883801
1-[(4S,5S)-4-hydroxy-7-nitro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidin-2-one
CID 18650395
4-[(4S,5S)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid
CID 68925124
4-[(4R,5R)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid
CID 68925127
[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 166057793
[(3S,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-methylphosphinic acid
CID 167678461
[(3S,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate
CID 165387361
[3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]-2,3-dimethylbutan-2-yl] dihydrogen phosphite
CID 156824509
4-ethyl-3,4-dihydro-2H-chromene-6-carbonitrile
CID 67574974
bis[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphinic acid;[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]phosphinic acid
CID 167587061
2-hydroxy-3,3-dimethyl-1-(2-oxopiperidin-1-yl)-1,2-dihydroindene-5-carbonitrile
CID 14896398
2-[[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl dihydrogen phosphate
CID 166057795

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-hydroxy-5-(2-oxopyrrolidin-1-yl)-2,3,4,5-tetrahydro-1-benzoxepine-7-carbonitrile?
The IUPAC name of (4R,5R)-4-hydroxy-5-(2-oxopyrrolidin-1-yl)-2,3,4,5-tetrahydro-1-benzoxepine-7-carbonitrile (CID 15130939) is (4R,5R)-4-hydroxy-5-(2-oxopyrrolidin-1-yl)-2,3,4,5-tetrahydro-1-benzoxepine-7-carbonitrile.
What is the SMILES notation for (4R,5R)-4-hydroxy-5-(2-oxopyrrolidin-1-yl)-2,3,4,5-tetrahydro-1-benzoxepine-7-carbonitrile?
The canonical SMILES for (4R,5R)-4-hydroxy-5-(2-oxopyrrolidin-1-yl)-2,3,4,5-tetrahydro-1-benzoxepine-7-carbonitrile is N#Cc1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](O)CCO2.
What is the InChIKey of (4R,5R)-4-hydroxy-5-(2-oxopyrrolidin-1-yl)-2,3,4,5-tetrahydro-1-benzoxepine-7-carbonitrile?
The InChIKey is VEFJERLSCHEJHF-IUODEOHRSA-N. The full InChI is InChI=1S/C15H16N2O3/c16-9-10-3-4-13-11(8-10)15(12(18)5-7-20-13)17-6-1-2-14(17)19/h3-4,8,12,15,18H,1-2,5-7H2/t12-,15-/m1/s1.
What are the key properties of (4R,5R)-4-hydroxy-5-(2-oxopyrrolidin-1-yl)-2,3,4,5-tetrahydro-1-benzoxepine-7-carbonitrile?
(4R,5R)-4-hydroxy-5-(2-oxopyrrolidin-1-yl)-2,3,4,5-tetrahydro-1-benzoxepine-7-carbonitrile has a molecular weight of 272.30 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-hydroxy-5-(2-oxopyrrolidin-1-yl)-2,3,4,5-tetrahydro-1-benzoxepine-7-carbonitrile is sourced from PubChem (CID 15130939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).