10-[(1S)-1-phenylethoxy]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one

C20H23N3O2 — CID 67248078

IUPAC10-[(1S)-1-phenylethoxy]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
SMILESC[C@H](Oc1ccc2c(c1)N1CCNCC1CC(=O)N2)c1ccccc1
InChIInChI=1S/C20H23N3O2/c1-14(15-5-3-2-4-6-15)25-17-7-8-18-19(12-17)23-10-9-21-13-16(23)11-20(24)22-18/h2-8,12,14,16,21H,9-11,13H2,1H3,(H,22,24)/t14-,16?/m0/s1
InChIKeyGHRKXNVWUQJSDL-LBAUFKAWSA-N
MW337.42 g/mol
LogP2.95
Rot. Bonds3

About 10-[(1S)-1-phenylethoxy]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one

10-[(1S)-1-phenylethoxy]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one (PubChem CID 67248078) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 10-[(1S)-1-phenylethoxy]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one.

Molecular Properties

Compound Name10-[(1S)-1-phenylethoxy]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
PubChem CID67248078
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name10-[(1S)-1-phenylethoxy]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
SMILESC[C@H](Oc1ccc2c(c1)N1CCNCC1CC(=O)N2)c1ccccc1
InChIInChI=1S/C20H23N3O2/c1-14(15-5-3-2-4-6-15)25-17-7-8-18-19(12-17)23-10-9-21-13-16(23)11-20(24)22-18/h2-8,12,14,16,21H,9-11,13H2,1H3,(H,22,24)/t14-,16?/m0/s1
InChIKeyGHRKXNVWUQJSDL-LBAUFKAWSA-N
XLogP2.95
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-[(1S)-1-phenylethoxy]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
The IUPAC name of 10-[(1S)-1-phenylethoxy]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one (CID 67248078) is 10-[(1S)-1-phenylethoxy]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one.
What is the SMILES notation for 10-[(1S)-1-phenylethoxy]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
The canonical SMILES for 10-[(1S)-1-phenylethoxy]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one is C[C@H](Oc1ccc2c(c1)N1CCNCC1CC(=O)N2)c1ccccc1.
What is the InChIKey of 10-[(1S)-1-phenylethoxy]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
The InChIKey is GHRKXNVWUQJSDL-LBAUFKAWSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-14(15-5-3-2-4-6-15)25-17-7-8-18-19(12-17)23-10-9-21-13-16(23)11-20(24)22-18/h2-8,12,14,16,21H,9-11,13H2,1H3,(H,22,24)/t14-,16?/m0/s1.
What are the key properties of 10-[(1S)-1-phenylethoxy]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
10-[(1S)-1-phenylethoxy]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one has a molecular weight of 337.42 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(1S)-1-phenylethoxy]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one is sourced from PubChem (CID 67248078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).