(4aS)-5,11-dioxo-N,9-diphenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide

C25H22N4O3 — CID 11911549

IUPAC(4aS)-5,11-dioxo-N,9-diphenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
SMILESO=C1Nc2ccc(-c3ccccc3)cc2C(=O)N2CCN(C(=O)Nc3ccccc3)C[C@@H]12
InChIInChI=1S/C25H22N4O3/c30-23-22-16-28(25(32)26-19-9-5-2-6-10-19)13-14-29(22)24(31)20-15-18(11-12-21(20)27-23)17-7-3-1-4-8-17/h1-12,15,22H,13-14,16H2,(H,26,32)(H,27,30)/t22-/m0/s1
InChIKeyFKSDMKYLYQKBHU-QFIPXVFZSA-N
MW426.48 g/mol
LogP3.66
Rot. Bonds2

About (4aS)-5,11-dioxo-N,9-diphenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide

(4aS)-5,11-dioxo-N,9-diphenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide (PubChem CID 11911549) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is (4aS)-5,11-dioxo-N,9-diphenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name(4aS)-5,11-dioxo-N,9-diphenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
PubChem CID11911549
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name(4aS)-5,11-dioxo-N,9-diphenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
SMILESO=C1Nc2ccc(-c3ccccc3)cc2C(=O)N2CCN(C(=O)Nc3ccccc3)C[C@@H]12
InChIInChI=1S/C25H22N4O3/c30-23-22-16-28(25(32)26-19-9-5-2-6-10-19)13-14-29(22)24(31)20-15-18(11-12-21(20)27-23)17-7-3-1-4-8-17/h1-12,15,22H,13-14,16H2,(H,26,32)(H,27,30)/t22-/m0/s1
InChIKeyFKSDMKYLYQKBHU-QFIPXVFZSA-N
XLogP3.66
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aS)-5,11-dioxo-N,9-diphenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

5,11-dioxo-N-phenyl-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 3816654
(4aS)-5,11-dioxo-9-phenyl-N-propyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 7662170
(4aS)-3-[(2S)-2-hydroxypropanoyl]-9-phenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7662311
8-chloro-5,11-dioxo-N-phenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 3856654
(4aR)-3-benzoyl-9-(4-chlorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7142420
N-(3,5-dimethoxyphenyl)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 3781545
(4aR)-3-(cyclopropanecarbonyl)-9-(2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11884187
3-(2-aminoacetyl)-9-(4-chlorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3745628
3-(cyclopropanecarbonyl)-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3859001
(4aR)-N-cyclohexyl-9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 11884271
(4aR)-9-(4-methylsulfanylphenyl)-3-(2-phenoxyacetyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11911582
9-(4-methylsulfanylphenyl)-3-(piperidine-4-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 73138533

Frequently Asked Questions

What is the IUPAC name of (4aS)-5,11-dioxo-N,9-diphenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide?
The IUPAC name of (4aS)-5,11-dioxo-N,9-diphenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide (CID 11911549) is (4aS)-5,11-dioxo-N,9-diphenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide.
What is the SMILES notation for (4aS)-5,11-dioxo-N,9-diphenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide?
The canonical SMILES for (4aS)-5,11-dioxo-N,9-diphenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide is O=C1Nc2ccc(-c3ccccc3)cc2C(=O)N2CCN(C(=O)Nc3ccccc3)C[C@@H]12.
What is the InChIKey of (4aS)-5,11-dioxo-N,9-diphenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide?
The InChIKey is FKSDMKYLYQKBHU-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22N4O3/c30-23-22-16-28(25(32)26-19-9-5-2-6-10-19)13-14-29(22)24(31)20-15-18(11-12-21(20)27-23)17-7-3-1-4-8-17/h1-12,15,22H,13-14,16H2,(H,26,32)(H,27,30)/t22-/m0/s1.
What are the key properties of (4aS)-5,11-dioxo-N,9-diphenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide?
(4aS)-5,11-dioxo-N,9-diphenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-5,11-dioxo-N,9-diphenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide is sourced from PubChem (CID 11911549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).