3-(2-amino-3,3-dimethylbutanoyl)-9-(4-chloro-2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

C24H26ClFN4O3 — CID 77162564

IUPAC3-(2-amino-3,3-dimethylbutanoyl)-9-(4-chloro-2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESCC(C)(C)C(N)C(=O)N1CCN2C(=O)c3cc(-c4ccc(Cl)cc4F)ccc3NC(=O)C2C1
InChIInChI=1S/C24H26ClFN4O3/c1-24(2,3)20(27)23(33)29-8-9-30-19(12-29)21(31)28-18-7-4-13(10-16(18)22(30)32)15-6-5-14(25)11-17(15)26/h4-7,10-11,19-20H,8-9,12,27H2,1-3H3,(H,28,31)
InChIKeyRROHQXCLLZSODJ-UHFFFAOYSA-N
MW472.95 g/mol
LogP3.12
Rot. Bonds2

About 3-(2-amino-3,3-dimethylbutanoyl)-9-(4-chloro-2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

3-(2-amino-3,3-dimethylbutanoyl)-9-(4-chloro-2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 77162564) has the molecular formula C24H26ClFN4O3 and a molecular weight of 472.95 g/mol. Its IUPAC name is 3-(2-amino-3,3-dimethylbutanoyl)-9-(4-chloro-2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name3-(2-amino-3,3-dimethylbutanoyl)-9-(4-chloro-2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID77162564
Molecular FormulaC24H26ClFN4O3
Molecular Weight472.95 g/mol
Exact Mass472.17
IUPAC Name3-(2-amino-3,3-dimethylbutanoyl)-9-(4-chloro-2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESCC(C)(C)C(N)C(=O)N1CCN2C(=O)c3cc(-c4ccc(Cl)cc4F)ccc3NC(=O)C2C1
InChIInChI=1S/C24H26ClFN4O3/c1-24(2,3)20(27)23(33)29-8-9-30-19(12-29)21(31)28-18-7-4-13(10-16(18)22(30)32)15-6-5-14(25)11-17(15)26/h4-7,10-11,19-20H,8-9,12,27H2,1-3H3,(H,28,31)
InChIKeyRROHQXCLLZSODJ-UHFFFAOYSA-N
XLogP3.12
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(2-amino-3,3-dimethylbutanoyl)-9-(4-chloro-2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione with MolForge

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Related Compounds

[(2S)-1-[(4aR)-9-(4-chloro-2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium
CID 86664777
9-(4-chloro-2-fluorophenyl)-3-(2-methyl-2-phenylpropanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 67498153
9-(4-chloro-2-fluorophenyl)-3-(imidazole-1-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 77303820
3-[1-(2-aminoethyl)pyrrolidine-2-carbonyl]-9-(4-chloro-2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 77303842
9-(4-chloro-2-fluorophenyl)-3-[1-[2-(dimethylamino)ethyl]pyrrolidine-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 77303698
(4aR)-9-(2-fluorophenyl)-5,11-dioxo-N-propan-2-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 7142614
9-(3,5-dichlorophenyl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 50914638
3-(2-aminoacetyl)-9-(4-chlorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3745628
(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
5-[(4aR)-9-(4-chlorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-5-oxopentanoate
CID 7135465
(4aR)-3-(cyclopropanecarbonyl)-9-(2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11884187
(4aS)-9-(5-chloro-2-methoxyphenyl)-5,11-dioxo-N-propyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 7142548

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3,3-dimethylbutanoyl)-9-(4-chloro-2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of 3-(2-amino-3,3-dimethylbutanoyl)-9-(4-chloro-2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 77162564) is 3-(2-amino-3,3-dimethylbutanoyl)-9-(4-chloro-2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.
What is the SMILES notation for 3-(2-amino-3,3-dimethylbutanoyl)-9-(4-chloro-2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for 3-(2-amino-3,3-dimethylbutanoyl)-9-(4-chloro-2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is CC(C)(C)C(N)C(=O)N1CCN2C(=O)c3cc(-c4ccc(Cl)cc4F)ccc3NC(=O)C2C1.
What is the InChIKey of 3-(2-amino-3,3-dimethylbutanoyl)-9-(4-chloro-2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is RROHQXCLLZSODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O3/c1-24(2,3)20(27)23(33)29-8-9-30-19(12-29)21(31)28-18-7-4-13(10-16(18)22(30)32)15-6-5-14(25)11-17(15)26/h4-7,10-11,19-20H,8-9,12,27H2,1-3H3,(H,28,31).
What are the key properties of 3-(2-amino-3,3-dimethylbutanoyl)-9-(4-chloro-2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
3-(2-amino-3,3-dimethylbutanoyl)-9-(4-chloro-2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 472.95 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3,3-dimethylbutanoyl)-9-(4-chloro-2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 77162564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).