3-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(difluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

C28H21BrF5N3O5 — CID 170105816

IUPAC3-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(difluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(-c3cccc(C(F)F)c3)cc2C(=O)N2CCN(C(=O)COc3ccc(OC(F)(F)F)cc3Br)CC12
InChIInChI=1S/C28H21BrF5N3O5/c29-20-12-18(42-28(32,33)34)5-7-23(20)41-14-24(38)36-8-9-37-22(13-36)26(39)35-21-6-4-16(11-19(21)27(37)40)15-2-1-3-17(10-15)25(30)31/h1-7,10-12,22,25H,8-9,13-14H2,(H,35,39)
InChIKeyMEMQAGQGRLXAOG-UHFFFAOYSA-N
MW654.39 g/mol
LogP5.64
Rot. Bonds6

About 3-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(difluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

3-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(difluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 170105816) has the molecular formula C28H21BrF5N3O5 and a molecular weight of 654.39 g/mol. Its IUPAC name is 3-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(difluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name3-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(difluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID170105816
Molecular FormulaC28H21BrF5N3O5
Molecular Weight654.39 g/mol
Exact Mass653.06
IUPAC Name3-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(difluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(-c3cccc(C(F)F)c3)cc2C(=O)N2CCN(C(=O)COc3ccc(OC(F)(F)F)cc3Br)CC12
InChIInChI=1S/C28H21BrF5N3O5/c29-20-12-18(42-28(32,33)34)5-7-23(20)41-14-24(38)36-8-9-37-22(13-36)26(39)35-21-6-4-16(11-19(21)27(37)40)15-2-1-3-17(10-15)25(30)31/h1-7,10-12,22,25H,8-9,13-14H2,(H,35,39)
InChIKeyMEMQAGQGRLXAOG-UHFFFAOYSA-N
XLogP5.64
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.39
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(difluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(difluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of 3-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(difluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 170105816) is 3-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(difluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.
What is the SMILES notation for 3-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(difluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for 3-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(difluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is O=C1Nc2ccc(-c3cccc(C(F)F)c3)cc2C(=O)N2CCN(C(=O)COc3ccc(OC(F)(F)F)cc3Br)CC12.
What is the InChIKey of 3-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(difluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is MEMQAGQGRLXAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrF5N3O5/c29-20-12-18(42-28(32,33)34)5-7-23(20)41-14-24(38)36-8-9-37-22(13-36)26(39)35-21-6-4-16(11-19(21)27(37)40)15-2-1-3-17(10-15)25(30)31/h1-7,10-12,22,25H,8-9,13-14H2,(H,35,39).
What are the key properties of 3-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(difluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
3-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(difluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 654.39 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(difluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 170105816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).