1-[(4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9,10-difluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one

C21H18Cl2F2N2O3 — CID 155684141

IUPAC1-[(4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9,10-difluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN2Cc3c(F)c(F)c(-c4c(O)cccc4Cl)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C21H18Cl2F2N2O3/c1-2-15(29)27-7-6-26-9-12-19(24)20(25)17(16-13(22)4-3-5-14(16)28)18(23)21(12)30-10-11(26)8-27/h2-5,11,28H,1,6-10H2/t11-/m1/s1
InChIKeyDDCOLYFWRBCEPK-LLVKDONJSA-N
MW455.29 g/mol
LogP4.24
Rot. Bonds2

About 1-[(4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9,10-difluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one

1-[(4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9,10-difluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one (PubChem CID 155684141) has the molecular formula C21H18Cl2F2N2O3 and a molecular weight of 455.29 g/mol. Its IUPAC name is 1-[(4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9,10-difluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9,10-difluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one
PubChem CID155684141
Molecular FormulaC21H18Cl2F2N2O3
Molecular Weight455.29 g/mol
Exact Mass454.07
IUPAC Name1-[(4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9,10-difluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN2Cc3c(F)c(F)c(-c4c(O)cccc4Cl)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C21H18Cl2F2N2O3/c1-2-15(29)27-7-6-26-9-12-19(24)20(25)17(16-13(22)4-3-5-14(16)28)18(23)21(12)30-10-11(26)8-27/h2-5,11,28H,1,6-10H2/t11-/m1/s1
InChIKeyDDCOLYFWRBCEPK-LLVKDONJSA-N
XLogP4.24
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.29
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9,10-difluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one 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 1-[(4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9,10-difluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9,10-difluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one (CID 155684141) is 1-[(4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9,10-difluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9,10-difluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9,10-difluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one is C=CC(=O)N1CCN2Cc3c(F)c(F)c(-c4c(O)cccc4Cl)c(Cl)c3OC[C@H]2C1.
What is the InChIKey of 1-[(4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9,10-difluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one?
The InChIKey is DDCOLYFWRBCEPK-LLVKDONJSA-N. The full InChI is InChI=1S/C21H18Cl2F2N2O3/c1-2-15(29)27-7-6-26-9-12-19(24)20(25)17(16-13(22)4-3-5-14(16)28)18(23)21(12)30-10-11(26)8-27/h2-5,11,28H,1,6-10H2/t11-/m1/s1.
What are the key properties of 1-[(4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9,10-difluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one?
1-[(4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9,10-difluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one has a molecular weight of 455.29 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9,10-difluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one is sourced from PubChem (CID 155684141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).