[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]azanium

C21H23N4O4+ — CID 11884293

IUPAC[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]azanium
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)C[NH3+])C[C@H]2C(=O)N3)cc1
InChIInChI=1S/C21H22N4O4/c1-29-15-5-2-13(3-6-15)14-4-7-17-16(10-14)21(28)25-9-8-24(19(26)11-22)12-18(25)20(27)23-17/h2-7,10,18H,8-9,11-12,22H2,1H3,(H,23,27)/p+1/t18-/m0/s1
InChIKeyXXQUAQGRSSOAKV-SFHVURJKSA-O
MW395.44 g/mol
LogP0.21
Rot. Bonds3

About [2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]azanium

[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]azanium (PubChem CID 11884293) has the molecular formula C21H23N4O4+ and a molecular weight of 395.44 g/mol. Its IUPAC name is [2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]azanium
PubChem CID11884293
Molecular FormulaC21H23N4O4+
Molecular Weight395.44 g/mol
Exact Mass395.17
IUPAC Name[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]azanium
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)C[NH3+])C[C@H]2C(=O)N3)cc1
InChIInChI=1S/C21H22N4O4/c1-29-15-5-2-13(3-6-15)14-4-7-17-16(10-14)21(28)25-9-8-24(19(26)11-22)12-18(25)20(27)23-17/h2-7,10,18H,8-9,11-12,22H2,1H3,(H,23,27)/p+1/t18-/m0/s1
InChIKeyXXQUAQGRSSOAKV-SFHVURJKSA-O
XLogP0.21
TPSA106.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]azanium?
The IUPAC name of [2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]azanium (CID 11884293) is [2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]azanium.
What is the SMILES notation for [2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]azanium?
The canonical SMILES for [2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]azanium is COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)C[NH3+])C[C@H]2C(=O)N3)cc1.
What is the InChIKey of [2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]azanium?
The InChIKey is XXQUAQGRSSOAKV-SFHVURJKSA-O. The full InChI is InChI=1S/C21H22N4O4/c1-29-15-5-2-13(3-6-15)14-4-7-17-16(10-14)21(28)25-9-8-24(19(26)11-22)12-18(25)20(27)23-17/h2-7,10,18H,8-9,11-12,22H2,1H3,(H,23,27)/p+1/t18-/m0/s1.
What are the key properties of [2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]azanium?
[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]azanium has a molecular weight of 395.44 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 11884293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).