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

C21H19Cl2FN2O3 — CID 155684376

IUPAC1-[(4aR)-9-chloro-8-(2-chloro-6-hydroxyphenyl)-7-fluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN2Cc3cc(Cl)c(-c4c(O)cccc4Cl)c(F)c3OC[C@H]2C1
InChIInChI=1S/C21H19Cl2FN2O3/c1-2-17(28)26-7-6-25-9-12-8-15(23)19(18-14(22)4-3-5-16(18)27)20(24)21(12)29-11-13(25)10-26/h2-5,8,13,27H,1,6-7,9-11H2/t13-/m1/s1
InChIKeyMDMIUGMSDNHJTM-CYBMUJFWSA-N
MW437.30 g/mol
LogP4.10
Rot. Bonds2

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

1-[(4aR)-9-chloro-8-(2-chloro-6-hydroxyphenyl)-7-fluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one (PubChem CID 155684376) has the molecular formula C21H19Cl2FN2O3 and a molecular weight of 437.30 g/mol. Its IUPAC name is 1-[(4aR)-9-chloro-8-(2-chloro-6-hydroxyphenyl)-7-fluoro-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)-9-chloro-8-(2-chloro-6-hydroxyphenyl)-7-fluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one
PubChem CID155684376
Molecular FormulaC21H19Cl2FN2O3
Molecular Weight437.30 g/mol
Exact Mass436.08
IUPAC Name1-[(4aR)-9-chloro-8-(2-chloro-6-hydroxyphenyl)-7-fluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN2Cc3cc(Cl)c(-c4c(O)cccc4Cl)c(F)c3OC[C@H]2C1
InChIInChI=1S/C21H19Cl2FN2O3/c1-2-17(28)26-7-6-25-9-12-8-15(23)19(18-14(22)4-3-5-16(18)27)20(24)21(12)29-11-13(25)10-26/h2-5,8,13,27H,1,6-7,9-11H2/t13-/m1/s1
InChIKeyMDMIUGMSDNHJTM-CYBMUJFWSA-N
XLogP4.10
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR)-9-chloro-8-(2-chloro-6-hydroxyphenyl)-7-fluoro-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)-9-chloro-8-(2-chloro-6-hydroxyphenyl)-7-fluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one (CID 155684376) is 1-[(4aR)-9-chloro-8-(2-chloro-6-hydroxyphenyl)-7-fluoro-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)-9-chloro-8-(2-chloro-6-hydroxyphenyl)-7-fluoro-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)-9-chloro-8-(2-chloro-6-hydroxyphenyl)-7-fluoro-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(Cl)c(-c4c(O)cccc4Cl)c(F)c3OC[C@H]2C1.
What is the InChIKey of 1-[(4aR)-9-chloro-8-(2-chloro-6-hydroxyphenyl)-7-fluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one?
The InChIKey is MDMIUGMSDNHJTM-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19Cl2FN2O3/c1-2-17(28)26-7-6-25-9-12-8-15(23)19(18-14(22)4-3-5-16(18)27)20(24)21(12)29-11-13(25)10-26/h2-5,8,13,27H,1,6-7,9-11H2/t13-/m1/s1.
What are the key properties of 1-[(4aR)-9-chloro-8-(2-chloro-6-hydroxyphenyl)-7-fluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one?
1-[(4aR)-9-chloro-8-(2-chloro-6-hydroxyphenyl)-7-fluoro-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 437.30 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR)-9-chloro-8-(2-chloro-6-hydroxyphenyl)-7-fluoro-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 155684376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).