(4aR)-10-[(2R)-1-phenylpropan-2-yl]oxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one

C21H25N3O2 — CID 66769854

IUPAC(4aR)-10-[(2R)-1-phenylpropan-2-yl]oxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
SMILESC[C@H](Cc1ccccc1)Oc1ccc2c(c1)N1CCNC[C@H]1CC(=O)N2
InChIInChI=1S/C21H25N3O2/c1-15(11-16-5-3-2-4-6-16)26-18-7-8-19-20(13-18)24-10-9-22-14-17(24)12-21(25)23-19/h2-8,13,15,17,22H,9-12,14H2,1H3,(H,23,25)/t15-,17-/m1/s1
InChIKeyAEYBJIXFMMBECM-NVXWUHKLSA-N
MW351.45 g/mol
LogP2.82
Rot. Bonds4

About (4aR)-10-[(2R)-1-phenylpropan-2-yl]oxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one

(4aR)-10-[(2R)-1-phenylpropan-2-yl]oxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one (PubChem CID 66769854) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (4aR)-10-[(2R)-1-phenylpropan-2-yl]oxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one.

Molecular Properties

Compound Name(4aR)-10-[(2R)-1-phenylpropan-2-yl]oxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
PubChem CID66769854
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(4aR)-10-[(2R)-1-phenylpropan-2-yl]oxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
SMILESC[C@H](Cc1ccccc1)Oc1ccc2c(c1)N1CCNC[C@H]1CC(=O)N2
InChIInChI=1S/C21H25N3O2/c1-15(11-16-5-3-2-4-6-16)26-18-7-8-19-20(13-18)24-10-9-22-14-17(24)12-21(25)23-19/h2-8,13,15,17,22H,9-12,14H2,1H3,(H,23,25)/t15-,17-/m1/s1
InChIKeyAEYBJIXFMMBECM-NVXWUHKLSA-N
XLogP2.82
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aR)-10-[(2R)-1-phenylpropan-2-yl]oxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR)-10-[(2R)-1-phenylpropan-2-yl]oxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
The IUPAC name of (4aR)-10-[(2R)-1-phenylpropan-2-yl]oxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one (CID 66769854) is (4aR)-10-[(2R)-1-phenylpropan-2-yl]oxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one.
What is the SMILES notation for (4aR)-10-[(2R)-1-phenylpropan-2-yl]oxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
The canonical SMILES for (4aR)-10-[(2R)-1-phenylpropan-2-yl]oxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one is C[C@H](Cc1ccccc1)Oc1ccc2c(c1)N1CCNC[C@H]1CC(=O)N2.
What is the InChIKey of (4aR)-10-[(2R)-1-phenylpropan-2-yl]oxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
The InChIKey is AEYBJIXFMMBECM-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-15(11-16-5-3-2-4-6-16)26-18-7-8-19-20(13-18)24-10-9-22-14-17(24)12-21(25)23-19/h2-8,13,15,17,22H,9-12,14H2,1H3,(H,23,25)/t15-,17-/m1/s1.
What are the key properties of (4aR)-10-[(2R)-1-phenylpropan-2-yl]oxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
(4aR)-10-[(2R)-1-phenylpropan-2-yl]oxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one has a molecular weight of 351.45 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-10-[(2R)-1-phenylpropan-2-yl]oxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one is sourced from PubChem (CID 66769854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).