morpholin-4-yl-(3-pyrimidin-2-yl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methanone

C21H26N6O2 — CID 67001525

IUPACmorpholin-4-yl-(3-pyrimidin-2-yl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methanone
SMILESO=C(N1CCOCC1)N1Cc2ccccc2N2CCN(c3ncccn3)CC2C1
InChIInChI=1S/C21H26N6O2/c28-21(24-10-12-29-13-11-24)26-14-17-4-1-2-5-19(17)27-9-8-25(15-18(27)16-26)20-22-6-3-7-23-20/h1-7,18H,8-16H2
InChIKeyOCMLMTOMXJECSN-UHFFFAOYSA-N
MW394.48 g/mol
LogP1.44
Rot. Bonds1

About morpholin-4-yl-(3-pyrimidin-2-yl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methanone

morpholin-4-yl-(3-pyrimidin-2-yl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methanone (PubChem CID 67001525) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is morpholin-4-yl-(3-pyrimidin-2-yl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methanone.

Molecular Properties

Compound Namemorpholin-4-yl-(3-pyrimidin-2-yl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methanone
PubChem CID67001525
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Namemorpholin-4-yl-(3-pyrimidin-2-yl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methanone
SMILESO=C(N1CCOCC1)N1Cc2ccccc2N2CCN(c3ncccn3)CC2C1
InChIInChI=1S/C21H26N6O2/c28-21(24-10-12-29-13-11-24)26-14-17-4-1-2-5-19(17)27-9-8-25(15-18(27)16-26)20-22-6-3-7-23-20/h1-7,18H,8-16H2
InChIKeyOCMLMTOMXJECSN-UHFFFAOYSA-N
XLogP1.44
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-(3-pyrimidin-2-yl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methanone?
The IUPAC name of morpholin-4-yl-(3-pyrimidin-2-yl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methanone (CID 67001525) is morpholin-4-yl-(3-pyrimidin-2-yl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methanone.
What is the SMILES notation for morpholin-4-yl-(3-pyrimidin-2-yl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methanone?
The canonical SMILES for morpholin-4-yl-(3-pyrimidin-2-yl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methanone is O=C(N1CCOCC1)N1Cc2ccccc2N2CCN(c3ncccn3)CC2C1.
What is the InChIKey of morpholin-4-yl-(3-pyrimidin-2-yl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methanone?
The InChIKey is OCMLMTOMXJECSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c28-21(24-10-12-29-13-11-24)26-14-17-4-1-2-5-19(17)27-9-8-25(15-18(27)16-26)20-22-6-3-7-23-20/h1-7,18H,8-16H2.
What are the key properties of morpholin-4-yl-(3-pyrimidin-2-yl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methanone?
morpholin-4-yl-(3-pyrimidin-2-yl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methanone has a molecular weight of 394.48 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-(3-pyrimidin-2-yl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methanone is sourced from PubChem (CID 67001525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).