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

C23H27ClN4O2 — CID 67001638

IUPAC[3-(4-chlorophenyl)-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1Cc2ccccc2N2CCN(c3ccc(Cl)cc3)CC2C1
InChIInChI=1S/C23H27ClN4O2/c24-19-5-7-20(8-6-19)26-9-10-28-21(16-26)17-27(15-18-3-1-2-4-22(18)28)23(29)25-11-13-30-14-12-25/h1-8,21H,9-17H2
InChIKeyPTZVTUKMAHJBFN-UHFFFAOYSA-N
MW426.95 g/mol
LogP3.30
Rot. Bonds1

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

[3-(4-chlorophenyl)-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl]-morpholin-4-ylmethanone (PubChem CID 67001638) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl]-morpholin-4-ylmethanone
PubChem CID67001638
Molecular FormulaC23H27ClN4O2
Molecular Weight426.95 g/mol
Exact Mass426.18
IUPAC Name[3-(4-chlorophenyl)-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1Cc2ccccc2N2CCN(c3ccc(Cl)cc3)CC2C1
InChIInChI=1S/C23H27ClN4O2/c24-19-5-7-20(8-6-19)26-9-10-28-21(16-26)17-27(15-18-3-1-2-4-22(18)28)23(29)25-11-13-30-14-12-25/h1-8,21H,9-17H2
InChIKeyPTZVTUKMAHJBFN-UHFFFAOYSA-N
XLogP3.30
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-(4-chlorophenyl)-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl]-morpholin-4-ylmethanone (CID 67001638) is [3-(4-chlorophenyl)-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-(4-chlorophenyl)-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-(4-chlorophenyl)-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl]-morpholin-4-ylmethanone is O=C(N1CCOCC1)N1Cc2ccccc2N2CCN(c3ccc(Cl)cc3)CC2C1.
What is the InChIKey of [3-(4-chlorophenyl)-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl]-morpholin-4-ylmethanone?
The InChIKey is PTZVTUKMAHJBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2/c24-19-5-7-20(8-6-19)26-9-10-28-21(16-26)17-27(15-18-3-1-2-4-22(18)28)23(29)25-11-13-30-14-12-25/h1-8,21H,9-17H2.
What are the key properties of [3-(4-chlorophenyl)-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl]-morpholin-4-ylmethanone?
[3-(4-chlorophenyl)-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl]-morpholin-4-ylmethanone has a molecular weight of 426.95 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 67001638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).