(4aR,6S)-10,11-difluoro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine-8-carbonitrile

C15H17F2N3O2 — CID 135384324

IUPAC(4aR,6S)-10,11-difluoro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine-8-carbonitrile
SMILESCOC[C@@H]1C[C@@H]2CNCCN2c2c(F)c(F)cc(C#N)c2O1
InChIInChI=1S/C15H17F2N3O2/c1-21-8-11-5-10-7-19-2-3-20(10)14-13(17)12(16)4-9(6-18)15(14)22-11/h4,10-11,19H,2-3,5,7-8H2,1H3/t10-,11+/m1/s1
InChIKeyDSTODJCRKBMJDH-MNOVXSKESA-N
MW309.32 g/mol
LogP1.41
Rot. Bonds2

About (4aR,6S)-10,11-difluoro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine-8-carbonitrile

(4aR,6S)-10,11-difluoro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine-8-carbonitrile (PubChem CID 135384324) has the molecular formula C15H17F2N3O2 and a molecular weight of 309.32 g/mol. Its IUPAC name is (4aR,6S)-10,11-difluoro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine-8-carbonitrile.

Molecular Properties

Compound Name(4aR,6S)-10,11-difluoro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine-8-carbonitrile
PubChem CID135384324
Molecular FormulaC15H17F2N3O2
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name(4aR,6S)-10,11-difluoro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine-8-carbonitrile
SMILESCOC[C@@H]1C[C@@H]2CNCCN2c2c(F)c(F)cc(C#N)c2O1
InChIInChI=1S/C15H17F2N3O2/c1-21-8-11-5-10-7-19-2-3-20(10)14-13(17)12(16)4-9(6-18)15(14)22-11/h4,10-11,19H,2-3,5,7-8H2,1H3/t10-,11+/m1/s1
InChIKeyDSTODJCRKBMJDH-MNOVXSKESA-N
XLogP1.41
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S)-10,11-difluoro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine-8-carbonitrile?
The IUPAC name of (4aR,6S)-10,11-difluoro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine-8-carbonitrile (CID 135384324) is (4aR,6S)-10,11-difluoro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine-8-carbonitrile.
What is the SMILES notation for (4aR,6S)-10,11-difluoro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine-8-carbonitrile?
The canonical SMILES for (4aR,6S)-10,11-difluoro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine-8-carbonitrile is COC[C@@H]1C[C@@H]2CNCCN2c2c(F)c(F)cc(C#N)c2O1.
What is the InChIKey of (4aR,6S)-10,11-difluoro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine-8-carbonitrile?
The InChIKey is DSTODJCRKBMJDH-MNOVXSKESA-N. The full InChI is InChI=1S/C15H17F2N3O2/c1-21-8-11-5-10-7-19-2-3-20(10)14-13(17)12(16)4-9(6-18)15(14)22-11/h4,10-11,19H,2-3,5,7-8H2,1H3/t10-,11+/m1/s1.
What are the key properties of (4aR,6S)-10,11-difluoro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine-8-carbonitrile?
(4aR,6S)-10,11-difluoro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine-8-carbonitrile has a molecular weight of 309.32 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S)-10,11-difluoro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine-8-carbonitrile is sourced from PubChem (CID 135384324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).