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

C22H22ClFN2O4 — CID 155684130

IUPAC1-[(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-9-methoxy-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN2Cc3cc(OC)c(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C22H22ClFN2O4/c1-3-18(28)26-8-7-25-10-13-9-17(29-2)20(19-15(24)5-4-6-16(19)27)21(23)22(13)30-12-14(25)11-26/h3-6,9,14,27H,1,7-8,10-12H2,2H3/t14-/m1/s1
InChIKeyAITRFIXHCLHORE-CQSZACIVSA-N
MW432.88 g/mol
LogP3.45
Rot. Bonds3

About 1-[(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-9-methoxy-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-fluoro-6-hydroxyphenyl)-9-methoxy-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one (PubChem CID 155684130) has the molecular formula C22H22ClFN2O4 and a molecular weight of 432.88 g/mol. Its IUPAC name is 1-[(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-9-methoxy-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-fluoro-6-hydroxyphenyl)-9-methoxy-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one
PubChem CID155684130
Molecular FormulaC22H22ClFN2O4
Molecular Weight432.88 g/mol
Exact Mass432.13
IUPAC Name1-[(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-9-methoxy-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN2Cc3cc(OC)c(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C22H22ClFN2O4/c1-3-18(28)26-8-7-25-10-13-9-17(29-2)20(19-15(24)5-4-6-16(19)27)21(23)22(13)30-12-14(25)11-26/h3-6,9,14,27H,1,7-8,10-12H2,2H3/t14-/m1/s1
InChIKeyAITRFIXHCLHORE-CQSZACIVSA-N
XLogP3.45
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-9-methoxy-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-9-methoxy-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-fluoro-6-hydroxyphenyl)-9-methoxy-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one (CID 155684130) is 1-[(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-9-methoxy-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-fluoro-6-hydroxyphenyl)-9-methoxy-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-fluoro-6-hydroxyphenyl)-9-methoxy-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one is C=CC(=O)N1CCN2Cc3cc(OC)c(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1.
What is the InChIKey of 1-[(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-9-methoxy-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one?
The InChIKey is AITRFIXHCLHORE-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22ClFN2O4/c1-3-18(28)26-8-7-25-10-13-9-17(29-2)20(19-15(24)5-4-6-16(19)27)21(23)22(13)30-12-14(25)11-26/h3-6,9,14,27H,1,7-8,10-12H2,2H3/t14-/m1/s1.
What are the key properties of 1-[(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-9-methoxy-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-fluoro-6-hydroxyphenyl)-9-methoxy-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 432.88 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-9-methoxy-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 155684130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).