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

C22H17ClFN5O3 — CID 77303820

IUPAC9-(4-chloro-2-fluorophenyl)-3-(imidazole-1-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(-c3ccc(Cl)cc3F)cc2C(=O)N2CCN(C(=O)n3ccnc3)CC12
InChIInChI=1S/C22H17ClFN5O3/c23-14-2-3-15(17(24)10-14)13-1-4-18-16(9-13)21(31)29-8-7-27(11-19(29)20(30)26-18)22(32)28-6-5-25-12-28/h1-6,9-10,12,19H,7-8,11H2,(H,26,30)
InChIKeyWMWNUHVTUHTHBF-UHFFFAOYSA-N
MW453.86 g/mol
LogP3.09
Rot. Bonds1

About 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

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 (PubChem CID 77303820) has the molecular formula C22H17ClFN5O3 and a molecular weight of 453.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(4-chloro-2-fluorophenyl)-3-(imidazole-1-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID77303820
Molecular FormulaC22H17ClFN5O3
Molecular Weight453.86 g/mol
Exact Mass453.10
IUPAC Name9-(4-chloro-2-fluorophenyl)-3-(imidazole-1-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(-c3ccc(Cl)cc3F)cc2C(=O)N2CCN(C(=O)n3ccnc3)CC12
InChIInChI=1S/C22H17ClFN5O3/c23-14-2-3-15(17(24)10-14)13-1-4-18-16(9-13)21(31)29-8-7-27(11-19(29)20(30)26-18)22(32)28-6-5-25-12-28/h1-6,9-10,12,19H,7-8,11H2,(H,26,30)
InChIKeyWMWNUHVTUHTHBF-UHFFFAOYSA-N
XLogP3.09
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.86
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
[(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
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
(4aS)-9-(4-chlorophenyl)-3-(pyrazine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11884289
(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
(4aR)-3-benzoyl-9-(4-chlorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7142420
(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
2-[2-[(4aS)-9-(5-chloro-2-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid
CID 26763576
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1Nc2ccc(-c3ccc(Cl)cc3F)cc2C(=O)N2CCN(C(=O)n3ccnc3)CC12.
What is the InChIKey of 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?
The InChIKey is WMWNUHVTUHTHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN5O3/c23-14-2-3-15(17(24)10-14)13-1-4-18-16(9-13)21(31)29-8-7-27(11-19(29)20(30)26-18)22(32)28-6-5-25-12-28/h1-6,9-10,12,19H,7-8,11H2,(H,26,30).
What are the key properties of 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?
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 has a molecular weight of 453.86 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 77303820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).